-
1
-
-
49449085576
-
Challenges in modeling materials properties without experimental input
-
Carter EA (2008) Challenges in modeling materials properties without experimental input. Science 321:800-803
-
(2008)
Science
, vol.321
, pp. 800-803
-
-
Carter, E.A.1
-
2
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864-B871
-
(1964)
Phys Rev
, vol.136
, pp. B864-B871
-
-
Hohenberg, P.1
Kohn, W.2
-
3
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140:A1133-A1138
-
(1965)
Phys Rev
, vol.140
, pp. A1133-A1138
-
-
Kohn, W.1
Sham, L.J.2
-
4
-
-
0037171094
-
Recent progress in linear scaling ab initio electronic structure techniques
-
Bowler DR, Miyazaki T, Gillan MJ (2002) Recent progress in linear scaling ab initio electronic structure techniques. J Phys Condens Matter 14:2781
-
(2002)
J Phys Condens Matter
, vol.14
, pp. 2781
-
-
Bowler, D.R.1
Miyazaki, T.2
Gillan, M.J.3
-
5
-
-
33744691386
-
Ground state of the electron gas by a stochastic method
-
Ceperley DM, Alder BJ (1980) Ground state of the electron gas by a stochastic method. Phys Rev Lett 45:566-569
-
(1980)
Phys Rev Lett
, vol.45
, pp. 566-569
-
-
Ceperley, D.M.1
Alder, B.J.2
-
6
-
-
0000216001
-
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis
-
Vosko SH, Wilk L, Nusair M (1980) Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can J Phys 58:1200-1211
-
(1980)
Can J Phys
, vol.58
, pp. 1200-1211
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
7
-
-
26144450583
-
Self-interaction correction to density-functional approximations for many-electron systems
-
Perdew JP, Zunger A (1981) Self-interaction correction to density-functional approximations for many-electron systems. Phys Rev B 23:5048-5079
-
(1981)
Phys Rev B
, vol.23
, pp. 5048-5079
-
-
Perdew, J.P.1
Zunger, A.2
-
8
-
-
33645898818
-
Accurate and simple analytic representation of the electron-gas correlation energy
-
Perdew JP, Wang Y (1992) Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B 45:13244-13249
-
(1992)
Phys Rev B
, vol.45
, pp. 13244-13249
-
-
Perdew, J.P.1
Wang, Y.2
-
9
-
-
23244460838
-
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
-
Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys Rev B 46:6671-6687
-
(1992)
Phys Rev B
, vol.46
, pp. 6671-6687
-
-
Perdew, J.P.1
Chevary, J.A.2
Vosko, S.H.3
Jackson, K.A.4
Pederson, M.R.5
Singh, D.J.6
Fiolhais, C.7
-
10
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865-3868
-
(1996)
Phys Rev Lett
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
12
-
-
85026334466
-
Perdew, Burke, and Ernzerhof reply
-
Perdew JP, Burke K, Ernzerhof M (1998) Perdew, Burke, and Ernzerhof reply. Phys Rev Lett 80:891
-
(1998)
Phys Rev Lett
, vol.80
, pp. 891
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
13
-
-
85029400214
-
Comment on “Generalized gradient approximation made simple”
-
Zhang Y, Yang W (1998) Comment on “Generalized gradient approximation made simple”. Phys Rev Lett 80:890
-
(1998)
Phys Rev Lett
, vol.80
, pp. 890
-
-
Zhang, Y.1
Yang, W.2
-
14
-
-
4644265529
-
Improved adsorption energetics within density- functional theory using revised Perdew-Burke-Ernzerhof functionals
-
Hammer B, Hansen LB, N0rskov JK (1999) Improved adsorption energetics within density- functional theory using revised Perdew-Burke-Ernzerhof functionals. Phys Rev B 59: 7413-7421
-
(1999)
Phys Rev B
, vol.59
, pp. 7413-7421
-
-
Hammer, B.1
Hansen, L.B.2
N0rskov, J.K.3
-
15
-
-
0001437693
-
Band theory and Mott insulators: Hubbard U instead of Stoner I
-
Anisimov VI, Zaanen J, Andersen OK (1991) Band theory and Mott insulators: Hubbard U instead of Stoner I. Phys Rev B 44:943-954
-
(1991)
Phys Rev B
, vol.44
, pp. 943-954
-
-
Anisimov, V.I.1
Zaanen, J.2
Andersen, O.K.3
-
16
-
-
0001075886
-
Density- functional theory and NiO photoemission spectra
-
Anisimov VI, Solovyev IV, Korotin MA, Czyzyk MT, Sawatzky GA (1993) Density- functional theory and NiO photoemission spectra. Phys Rev B 48:16929-16934
-
(1993)
Phys Rev B
, vol.48
, pp. 16929-16934
-
-
Anisimov, V.I.1
Solovyev, I.V.2
Korotin, M.A.3
Czyzyk, M.T.4
Sawatzky, G.A.5
-
17
-
-
0000666418
-
Corrected atomic limit in the local-density approximation and the electronic structure of d impurities in Rb
-
Solovyev IV, Dederichs PH, Anisimov VI (1994) Corrected atomic limit in the local-density approximation and the electronic structure of d impurities in Rb. Phys Rev B 50: 16861-16871
-
(1994)
Phys Rev B
, vol.50
, pp. 16861-16871
-
-
Solovyev, I.V.1
Dederichs, P.H.2
Anisimov, V.I.3
-
18
-
-
0000342836
-
Local-density functional and on-site correlations: The electronic structure of La2CuO4 and LaCuO3
-
Czyzyk MT, Sawatzky GA (1994) Local-density functional and on-site correlations: the electronic structure of La2CuO4 and LaCuO3. Phys Rev B 49:14211-14228
-
(1994)
Phys Rev B
, vol.49
, pp. 14211-14228
-
-
Czyzyk, M.T.1
Sawatzky, G.A.2
-
19
-
-
35949006498
-
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
-
Liechtenstein AI, Anisimov VI, Zaanen J (1995) Density-functional theory and strong interactions: orbital ordering in Mott-Hubbard insulators. Phys Rev B 52:R5467-R5470
-
(1995)
Phys Rev B
, vol.52
, pp. R5467-R5470
-
-
Liechtenstein, A.I.1
Anisimov, V.I.2
Zaanen, J.3
-
20
-
-
0012842779
-
First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA+U method
-
Anisimov VI, Aryasetiawan F, Lichtenstein AI (1997) First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+U method. J Phys Condens Matter 9:767-808
-
(1997)
J Phys Condens Matter
, vol.9
, pp. 767-808
-
-
Anisimov, V.I.1
Aryasetiawan, F.2
Lichtenstein, A.I.3
-
21
-
-
0000630660
-
Surface states on NiO (100) and the origin of the contrast reversal in atomically resolved scanning tunneling microscope images
-
Dudarev SL, Liechtenstein AI, Castell MR, Briggs GAD, Sutton AP (1997) Surface states on NiO (100) and the origin of the contrast reversal in atomically resolved scanning tunneling microscope images. Phys Rev B 56:4900-4908
-
(1997)
Phys Rev B
, vol.56
, pp. 4900-4908
-
-
Dudarev, S.L.1
Liechtenstein, A.I.2
Castell, M.R.3
Briggs, G.A.D.4
Sutton, A.P.5
-
22
-
-
0001486791
-
Electron-energy- loss spectra and the structural stability of nickel oxide: An LSDA+U study
-
Dudarev SL, Botton GA, Savrasov SY, Humphreys CJ, Sutton AP (1998) Electron-energy- loss spectra and the structural stability of nickel oxide: an LSDA+U study. Phys Rev B 57: 1505-1509
-
(1998)
Phys Rev B
, vol.57
, pp. 1505-1509
-
-
Dudarev, S.L.1
Botton, G.A.2
Savrasov, S.Y.3
Humphreys, C.J.4
Sutton, A.P.5
-
23
-
-
0000109706
-
Density-functional calculation of effective Coulomb interactions in metals
-
Anisimov VI, Gunnarsson O (1991) Density-functional calculation of effective Coulomb interactions in metals. Phys Rev B 43:7570-7574
-
(1991)
Phys Rev B
, vol.43
, pp. 7570-7574
-
-
Anisimov, V.I.1
Gunnarsson, O.2
-
24
-
-
0001164249
-
Density-functional calculation of the parameters in the Anderson model: Application to Mn in CdTe
-
Gunnarsson O, Andersen OK, Jepsen O, Zaanen J (1989) Density-functional calculation of the parameters in the Anderson model: application to Mn in CdTe. Phys Rev B 39:1708-1722
-
(1989)
Phys Rev B
, vol.39
, pp. 1708-1722
-
-
Gunnarsson, O.1
Andersen, O.K.2
Jepsen, O.3
Zaanen, J.4
-
25
-
-
15444366598
-
Linear response approach to the calculation of the effective interaction parameters in the LDA+U method
-
Cococcioni M, de Gironcoli S (2005) Linear response approach to the calculation of the effective interaction parameters in the LDA+U method. Phys Rev B 71:035105 (16 pp)
-
(2005)
Phys Rev B
, vol.35105
, Issue.16
, pp. 71
-
-
Cococcioni, M.1
De Gironcoli, S.2
-
26
-
-
0000949547
-
Frequency-dependent screened interaction in Ni within the random-phase approximation
-
Springer M, Aryasetiawan F (1998) Frequency-dependent screened interaction in Ni within the random-phase approximation. Phys Rev B 57:4364-4368
-
(1998)
Phys Rev B
, vol.57
, pp. 4364-4368
-
-
Springer, M.1
Aryasetiawan, F.2
-
27
-
-
0007249032
-
Ab initio random-phase-approximation calculation of the frequency- dependent effective interaction between 3d electrons: Ni, Fe, and MnO
-
Kotani T (2000) Ab initio random-phase-approximation calculation of the frequency- dependent effective interaction between 3d electrons: Ni, Fe, and MnO. J Phys Condens Matter 12:2413-2422
-
(2000)
J Phys Condens Matter
, vol.12
, pp. 2413-2422
-
-
Kotani, T.1
-
28
-
-
12344253719
-
Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
-
Aryasetiawan F, Imada M, Georges A, Kotliar G, Biermann S, Lichtenstein AI (2004) Frequency-dependent local interactions and low-energy effective models from electronic structure calculations. Phys Rev B 70:195104 (8 pp)
-
(2004)
Phys Rev B
, Issue.8
, pp. 70
-
-
Aryasetiawan, F.1
Imada, M.2
Georges, A.3
Kotliar, G.4
Biermann, S.5
Lichtenstein, A.I.6
-
30
-
-
33748334301
-
Density functional theory in transition-metal chemistry: A self-consistent Hubbard U approach
-
Kulik HJ, Cococcioni M, Scherlis DA, Marzari N (2006) Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach. Phys Rev Lett 97: 103001 (4 pp)
-
(2006)
Phys Rev Lett
, Issue.4
, pp. 97
-
-
Kulik, H.J.1
Cococcioni, M.2
Scherlis, D.A.3
Marzari, N.4
-
31
-
-
53449102306
-
A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+
-
Kulik HJ, Marzari N (2008) A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+. J Chem Phys 129: 134314 (12 pp)
-
(2008)
J Chem Phys
, Issue.12
, pp. 129
-
-
Kulik, H.J.1
Marzari, N.2
-
32
-
-
77956963162
-
Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach
-
Kulik HJ, Marzari N (2010) Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach. J Chem Phys 133:114103 (16 pp)
-
(2010)
J Chem Phys
, Issue.16
, pp. 133
-
-
Kulik, H.J.1
Marzari, N.2
-
33
-
-
84863044704
-
Screened Coulomb interaction of localized electrons in solids from first principles
-
Shih B-C, Zhang Y, Zhang W, Zhang P (2012) Screened Coulomb interaction of localized electrons in solids from first principles. Phys Rev B 85:045132 (9 pp)
-
(2012)
Phys Rev B
, Issue.9
, pp. 85
-
-
Shih, B.-C.1
Zhang, Y.2
Zhang, W.3
Zhang, P.4
-
34
-
-
35648937089
-
Ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
-
Mosey NJ, Carter EA (2007) Ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations. Phys Rev B 76:155123 (13 pp)
-
(2007)
Phys Rev B
, Issue.13
, pp. 76
-
-
Mosey, N.J.1
Carter, E.A.2
-
35
-
-
46849113036
-
Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
-
Mosey NJ, Liao P, Carter EA (2008) Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations. J Chem Phys 129:014103 (13 pp)
-
(2008)
J Chem Phys
, Issue.13
, pp. 129
-
-
Mosey, N.J.1
Liao, P.2
Carter, E.A.3
-
36
-
-
42149185024
-
GW quasiparticle corrections to the LDA+U/GGA+U electronic structure of bcc hydrogen
-
Kioupakis E, Zhang P, Cohen ML, Louie SG (2008) GW quasiparticle corrections to the LDA+U/GGA+U electronic structure of bcc hydrogen. Phys Rev B 77:155114 (4 pp)
-
(2008)
Phys Rev B
, Issue.4
, pp. 77
-
-
Kioupakis, E.1
Zhang, P.2
Cohen, M.L.3
Louie, S.G.4
-
37
-
-
11944252202
-
Construction and application of an accurate local spin- polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory
-
Krieger JB, Li Y, Iafrate GJ (1992) Construction and application of an accurate local spin- polarized Kohn-Sham potential with integer discontinuity: exchange-only theory. Phys Rev 45:101-126
-
(1992)
Phys Rev
, vol.45
, pp. 101
-
-
Krieger, J.B.1
Li, Y.2
Iafrate, G.J.3
-
38
-
-
36149005506
-
A variational approach to the unipotential many-electron problem
-
Sharp RT, Horton GK (1953) A variational approach to the unipotential many-electron problem. Phys Rev 90:317
-
(1953)
Phys Rev
, vol.90
, pp. 317
-
-
Sharp, R.T.1
Horton, G.K.2
-
39
-
-
0016539050
-
Calculation method for the inhomogeneous electron gas
-
Rose JH Jr, Shore HB (1975) Calculation method for the inhomogeneous electron gas. Solid State Commun 17:327-330
-
(1975)
Solid State Commun
, vol.17
, pp. 327-330
-
-
Rose, J.H.1
Shore, H.B.2
-
40
-
-
0001847092
-
Optimized effective atomic central potential
-
Talman JD, Shadwick WF (1976) Optimized effective atomic central potential. Phys Rev 14:36-40
-
(1976)
Phys Rev
, vol.14
, pp. 36-40
-
-
Talman, J.D.1
Shadwick, W.F.2
-
41
-
-
4243841807
-
Systematic approximations to the optimized effective potential: Application to orbital-density-functional theory
-
Krieger JB, Li Y, Iafrate GJ (1992) Systematic approximations to the optimized effective potential: application to orbital-density-functional theory. Phys Rev 46:5453-5458
-
(1992)
Phys Rev
, vol.46
, pp. 5453-5458
-
-
Krieger, J.B.1
Li, Y.2
Iafrate, G.J.3
-
42
-
-
0000167871
-
Generalized local approximation to the exchange potential
-
Bulgac A, Lewenkopf C, Mickrjukov V (1995) Generalized local approximation to the exchange potential. Phys Rev B 52:16476-16485
-
(1995)
Phys Rev B
, vol.52
, pp. 16476-16485
-
-
Bulgac, A.1
Lewenkopf, C.2
Mickrjukov, V.3
-
43
-
-
0000914934
-
Towards a potential-based conjugate gradient algorithm for order-N self- consistent total energy calculations
-
Gonze X (1996) Towards a potential-based conjugate gradient algorithm for order-N self- consistent total energy calculations. Phys Rev B 54:4383-4386
-
(1996)
Phys Rev B
, vol.54
, pp. 4383-4386
-
-
Gonze, X.1
-
44
-
-
17344373209
-
Alternative approach to the optimized effective potential method
-
Fritsche L, Yuan J (1998) Alternative approach to the optimized effective potential method. Phys Rev 57:3425-3432
-
(1998)
Phys Rev
, vol.57
, pp. 3425-3432
-
-
Fritsche, L.1
Yuan, J.2
-
45
-
-
0034670717
-
Gradient search method for orbital-dependent density-functional calculations
-
Hyman RA, Stiles MD, Zangwill A (2000) Gradient search method for orbital-dependent density-functional calculations. Phys Rev B 62:15521-15526
-
(2000)
Phys Rev B
, vol.62
, pp. 15521-15526
-
-
Hyman, R.A.1
Stiles, M.D.2
Zangwill, A.3
-
46
-
-
0035933987
-
Can optimized effective potentials be determined uniquely?
-
Hirata S, Ivanov S, Grabowski I, Bartlett RJ, Burke K, Talman JD (2001) Can optimized effective potentials be determined uniquely? J Chem Phys 115:1635-1649
-
(2001)
J Chem Phys
, vol.115
, pp. 1635-1649
-
-
Hirata, S.1
Ivanov, S.2
Grabowski, I.3
Bartlett, R.J.4
Burke, K.5
Talman, J.D.6
-
47
-
-
0037201576
-
Direct method for optimized effective potentials in density-functional theory
-
Yang W, Wu Q (2002) Direct method for optimized effective potentials in density-functional theory. Phys Rev Lett 89:143002 (4 pp)
-
(2002)
Phys Rev Lett
, Issue.4
, pp. 89
-
-
Yang, W.1
Wu, Q.2
-
48
-
-
0037473872
-
Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange
-
Kummel S, Perdew JP (2003) Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange. Phys Rev Lett 90:043004 (4 pp)
-
(2003)
Phys Rev Lett
, Issue.4
, pp. 90
-
-
Kummel, S.1
Perdew, J.P.2
-
49
-
-
80455123639
-
Direct minimization of the optimized effective problem based on efficient finite differences
-
Huang C, Carter EA (2011) Direct minimization of the optimized effective problem based on efficient finite differences. Phys Rev B 84:165122 (6 pp)
-
(2011)
Phys Rev B
, Issue.6
, pp. 84
-
-
Huang, C.1
Carter, E.A.2
-
50
-
-
34250817103
-
A new mixing of Hartree-Fock and local density-functional theories
-
Becke AD (1993) A new mixing of Hartree-Fock and local density-functional theories. J Chem Phys 98:1372-1377
-
(1993)
J Chem Phys
, vol.98
, pp. 1372-1377
-
-
Becke, A.D.1
-
51
-
-
0001475454
-
Toward reliable density functional methods without adjustable parameters: The PBE0 model
-
Adamo C, Barone V (1999) Toward reliable density functional methods without adjustable parameters: the PBE0 model. J Chem Phys 110:6158-6170
-
(1999)
J Chem Phys
, vol.110
, pp. 6158-6170
-
-
Adamo, C.1
Barone, V.2
-
52
-
-
0001322105
-
Rationale for mixing exact exchange with density functional approximations
-
Perdew JP, Ernzerhof M, Burke K (1996) Rationale for mixing exact exchange with density functional approximations. J Chem Phys 105:9982-9985
-
(1996)
J Chem Phys
, vol.105
, pp. 9982-9985
-
-
Perdew, J.P.1
Ernzerhof, M.2
Burke, K.3
-
53
-
-
0004015882
-
Beyond the Kohn-Sham determinant
-
In: Chong DP, World Scientific Publishing, Singapore
-
Savin A (1995) Beyond the Kohn-Sham determinant. In: Chong DP (ed) Recent Advances in Computational Chemistry. World Scientific Publishing, Singapore, pp 129-153
-
(1995)
Recent Advances in Computational Chemistry
, pp. 129-153
-
-
Savin, A.1
-
54
-
-
0031590109
-
Combining long-range configuration interaction with short-range density functionals
-
Leininger T, Stoll H, Werner H-J, Savin A (1997) Combining long-range configuration interaction with short-range density functionals. Chem Phys Lett 275:151-160
-
(1997)
Chem Phys Lett
, vol.275
, pp. 151-160
-
-
Leininger, T.1
Stoll, H.2
Werner, H.-J.3
Savin, A.4
-
55
-
-
84981601595
-
Density functionals for the Yukawa electron-electron interaction
-
Savin A, Flad H-J (1995) Density functionals for the Yukawa electron-electron interaction. Int J Quantum Chem 56:327-332
-
(1995)
Int J Quantum Chem
, vol.56
, pp. 327-332
-
-
Savin, A.1
Flad, H.-J.2
-
56
-
-
0035934184
-
A long-range correction scheme for generalized-gradient-approximation exchange functionals
-
Iikura H, Tsuneda T, Yanai T, Hirao K (2001) A long-range correction scheme for generalized-gradient-approximation exchange functionals. J Chem Phys 115:3540-3544
-
(2001)
J Chem Phys
, vol.115
, pp. 3540-3544
-
-
Iikura, H.1
Tsuneda, T.2
Yanai, T.3
Hirao, K.4
-
57
-
-
33845753887
-
Assessment of a long-range corrected hybrid functional
-
Vydrov OA, Scuseria GE (2006) Assessment of a long-range corrected hybrid functional. J Chem Phys 125:234109 (9 pp)
-
(2006)
J Chem Phys
, Issue.9
, pp. 125
-
-
Vydrov, O.A.1
Scuseria, G.E.2
-
58
-
-
34249052243
-
Development of exchange-correlation functionals with minimal many-electron self-interaction error
-
Cohen AJ, Mori-Sanchez P, Yang W (2007) Development of exchange-correlation functionals with minimal many-electron self-interaction error. J Chem Phys 126:191109 (5 pp)
-
(2007)
J Chem Phys
, Issue.5
, pp. 126
-
-
Cohen, A.J.1
Mori-sanchez, P.2
Yang, W.3
-
59
-
-
40149109196
-
Systematic optimization of long-range corrected hybrid density functionals
-
Chai J-D, Head-Gordon M (2008) Systematic optimization of long-range corrected hybrid density functionals. J Chem Phys 128:084106 (15 pp)
-
(2008)
J Chem Phys
, Issue.15
, pp. 128
-
-
Chai, J.-D.1
Head-gordon, M.2
-
60
-
-
55849117399
-
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
-
Chai J-D, Head-Gordon M (2008) Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Phys Chem Chem Phys 10:6615-6620
-
(2008)
Phys Chem Chem Phys
, vol.10
, pp. 6615-6620
-
-
Chai, J.-D.1
Head-gordon, M.2
-
61
-
-
59949101798
-
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
-
Rohrdanz MA, Martins KM, Herbert JM (2009) A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states. J Chem Phys 130:054112 (8 pp)
-
(2009)
J Chem Phys
, Issue.8
, pp. 130
-
-
Rohrdanz, M.A.1
Martins, K.M.2
Herbert, J.M.3
-
62
-
-
0037799714
-
Hybrid functionals based on a screened Coulomb potential
-
Heyd J, Scuseria GE, Ernzerhof M (2003) Hybrid functionals based on a screened Coulomb potential. J Chem Phys 118:8207-8215
-
(2003)
J Chem Phys
, vol.118
, pp. 8207-8215
-
-
Heyd, J.1
Scuseria, G.E.2
Ernzerhof, M.3
-
63
-
-
2342537105
-
Assessment and validation of a screened Coulomb hybrid density functional
-
Heyd J, Scuseria GE (2004) Assessment and validation of a screened Coulomb hybrid density functional. J Chem Phys 120:7274-7280
-
(2004)
J Chem Phys
, vol.120
, pp. 7274-7280
-
-
Heyd, J.1
Scuseria, G.E.2
-
64
-
-
3242884626
-
Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional
-
Heyd J, Scuseria GE (2004) Efficient hybrid density functional calculations in solids: assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional. J Chem Phys 121:1187-1192
-
(2004)
J Chem Phys
, vol.121
, pp. 1187-1192
-
-
Heyd, J.1
Scuseria, G.E.2
-
65
-
-
27644519159
-
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
-
Heyd J, Peralta JE, Scuseria GE, Martin RL (2005) Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. J Chem Phys 123: 174101 (8 pp)
-
(2005)
J Chem Phys
, Issue.8
, pp. 123
-
-
Heyd, J.1
Peralta, J.E.2
Scuseria, G.E.3
Martin, R.L.4
-
66
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98:5648-5652
-
(1993)
J Chem Phys
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
67
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785-789
-
(1988)
Phys Rev B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
68
-
-
33751157732
-
Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
-
Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J Phys Chem 98:11623-11627
-
(1994)
J Phys Chem
, vol.98
, pp. 11623-11627
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
69
-
-
0001132752
-
Density-functional theory for fractional particle number: Derivative discontinuities of the energy
-
Perdew JP, Parr RG, Levy M, Balduz JL (1982) Density-functional theory for fractional particle number: derivative discontinuities of the energy. Phys Rev Lett 49:1691-1694
-
(1982)
Phys Rev Lett
, vol.49
, pp. 1691-1694
-
-
Perdew, J.P.1
Parr, R.G.2
Levy, M.3
Balduz, J.L.4
-
70
-
-
0000724274
-
Exact results for the charge and spin densities, exchange- correlation potentials, and density-functional eigenvalues
-
Almbladh C-O, von Barth U (1985) Exact results for the charge and spin densities, exchange- correlation potentials, and density-functional eigenvalues. Phys Rev B 31:3231-3244
-
(1985)
Phys Rev B
, vol.31
, pp. 3231-3244
-
-
Almbladh, C.-O.1
Von Barth, U.2
-
71
-
-
0000812676
-
Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
-
Perdew JP, Levy M (1997) Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”. Phys Rev B 56:16021-16028
-
(1997)
Phys Rev B
, vol.56
, pp. 16021-16028
-
-
Perdew, J.P.1
Levy, M.2
-
72
-
-
4243209020
-
Density-functional theory of the energy gap
-
Sham LJ, Schluter M (1983) Density-functional theory of the energy gap. Phys Rev Lett 51: 1888-1891
-
(1983)
Phys Rev Lett
, vol.51
, pp. 1888-1891
-
-
Sham, L.J.1
Schluter, M.2
-
73
-
-
3343011193
-
Physical content of the exact Kohn-Sham orbital energies: Band gaps and derivative discontinuities
-
Perdew JP, Levy M (1983) Physical content of the exact Kohn-Sham orbital energies: band gaps and derivative discontinuities. Phys Rev Lett 51:1884-1887
-
(1983)
Phys Rev Lett
, vol.51
, pp. 1884-1887
-
-
Perdew, J.P.1
Levy, M.2
-
74
-
-
78149310664
-
Efficient band gap prediction for solids
-
Chan MKY, Ceder G (2010) Efficient band gap prediction for solids. Phys Rev Lett 105: 196403-196406
-
(2010)
Phys Rev Lett
, pp. 105
-
-
Chan, M.K.Y.1
Ceder, G.2
-
75
-
-
0000934120
-
The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method
-
Leslie M, Gillan NJ (1985) The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method. J Phys C Solid State Phys 18:973-982
-
(1985)
J Phys C Solid State Phys
, vol.18
, pp. 973-982
-
-
Leslie, M.1
Gillan, N.J.2
-
76
-
-
0001671054
-
Periodic boundary conditions in ab initio calculations
-
Makov G, Payne MC (1995) Periodic boundary conditions in ab initio calculations. Phys Rev B 51:4014-4022
-
(1995)
Phys Rev B
, vol.51
, pp. 4014-4022
-
-
Makov, G.1
Payne, M.C.2
-
77
-
-
0001257970
-
Local electrostatic moments and periodic boundary conditions
-
Schultz PA (1999) Local electrostatic moments and periodic boundary conditions. Phys Rev B 60:1551-1554
-
(1999)
Phys Rev B
, vol.60
, pp. 1551-1554
-
-
Schultz, P.A.1
-
78
-
-
0001481240
-
Charged local defects in extended systems
-
Schultz PA (2000) Charged local defects in extended systems. Phys Rev Lett 84:1942-1945
-
(2000)
Phys Rev Lett
, vol.84
, pp. 1942-1945
-
-
Schultz, P.A.1
-
79
-
-
25144462707
-
A comprehensive review of ZnO materials and devices
-
Ozgiir U, Alivov YI, Liu C, Teke A, Reshchikov MA, Dogan S, Avrutin V, Cho S-J, Morkoc H (2005) A comprehensive review of ZnO materials and devices. J Appl Phys 98:041301 (103 pp)
-
(2005)
J Appl Phys
, Issue.103
, pp. 98
-
-
Ozgiir, U.1
Alivov, Y.I.2
Liu, C.3
Teke, A.4
Reshchikov, M.A.5
Dogan, S.6
Avrutin, V.7
Cho, S.-J.8
Morkoc, H.9
-
80
-
-
84871580727
-
Curvature and frontier orbital energies in density functional theory
-
Stein T, Autschbach J, Govind N, Kronik L, Baer R (2012) Curvature and frontier orbital energies in density functional theory. J Phys Chem Lett 3:3740-3744
-
(2012)
J Phys Chem Lett
, vol.3
, pp. 3740-3744
-
-
Stein, T.1
Autschbach, J.2
Govind, N.3
Kronik, L.4
Baer, R.5
-
81
-
-
0001388602
-
Generalized Kohn-Sham schemes and the band-gap problem
-
Seidl A, Gorling A, Vogl P, Majewski JA, Levy M (1996) Generalized Kohn-Sham schemes and the band-gap problem. Phys Rev B 53:3764-3774
-
(1996)
Phys Rev B
, vol.53
, pp. 3764-3774
-
-
Seidl, A.1
Gorling, A.2
Vogl, P.3
Majewski, J.A.4
Levy, M.5
-
82
-
-
84860717886
-
Excitation gaps of finite-sized systems from optimally tuned range-separated hybrid functionals
-
Kronik L, Stein T, Refaely-Abramson S, Baer R (2012) Excitation gaps of finite-sized systems from optimally tuned range-separated hybrid functionals. J Chem Theory Comput 8:1515-1531
-
(2012)
J Chem Theory Comput
, vol.8
, pp. 1515
-
-
Kronik, L.1
Stein, T.2
Refaely-abramson, S.3
Baer, R.4
-
83
-
-
18044392571
-
Density functional theory with correct long-range asymptotic behavior
-
Baer R, Neuhauser D (2005) Density functional theory with correct long-range asymptotic behavior. Phys Rev Lett 94:043002 (4 pp)
-
(2005)
Phys Rev Lett
, Issue.4
, pp. 94
-
-
Baer, R.1
Neuhauser, D.2
-
84
-
-
34250178759
-
A well-tempered density functional theory of electrons in molecules
-
Livshits E, Baer R (2007) A well-tempered density functional theory of electrons in molecules. Phys Chem Chem Phys 9:2932-2941
-
(2007)
Phys Chem Chem Phys
, vol.9
, pp. 2932-2941
-
-
Livshits, E.1
Baer, R.2
-
85
-
-
73449099651
-
Koopmans’ springs to life
-
Salzner U, Baer R (2009) Koopmans’ springs to life. J Chem Phys 131:231101 (4 pp)
-
(2009)
J Chem Phys
, Issue.4
, pp. 131
-
-
Salzner, U.1
Baer, R.2
-
86
-
-
80052421200
-
Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
-
Refaely-Abramson S, Baer R, Kronik L (2011) Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional. Phys Rev B 84:075144 (8 pp)
-
(2011)
Phys Rev B
, Issue.8
, pp. 84
-
-
Refaely-abramson, S.1
Baer, R.2
Kronik, L.3
-
87
-
-
84870421422
-
Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional
-
Refaely-Abramson S, Sharifzadeh S, Govind N, Autschbach J, Neaton JB, Baer R, Kronik L (2012) Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional. Phys Rev Lett 109:226405
-
(2012)
Phys Rev Lett
, pp. 109
-
-
Refaely-abramson, S.1
Sharifzadeh, S.2
Govind, N.3
Autschbach, J.4
Neaton, J.B.5
Baer, R.6
Kronik, L.7
-
88
-
-
66749152046
-
A new generalized Kohn-Sham method for fundamental band-gaps in solids
-
Eisenberg HR, Baer R (2009) A new generalized Kohn-Sham method for fundamental band-gaps in solids. Phys Chem Chem Phys 11:4674-4680
-
(2009)
Phys Chem Chem Phys
, vol.11
, pp. 4674-4680
-
-
Eisenberg, H.R.1
Baer, R.2
-
89
-
-
0012597289
-
Density-functional theory for time-dependent systems
-
Runge E, Gross EKU (1984) Density-functional theory for time-dependent systems. Phys Rev Lett 52:997-1000
-
(1984)
Phys Rev Lett
, vol.52
, pp. 997-1000
-
-
Runge, E.1
Gross, E.K.U.2
-
90
-
-
0012459223
-
Excitation energies from time-dependent density-functional theory
-
Petersilka M, Gossmann UJ, Gross EKU (1996) Excitation energies from time-dependent density-functional theory. Phys Rev Lett 76:1212-1215
-
(1996)
Phys Rev Lett
, vol.76
, pp. 1212-1215
-
-
Petersilka, M.1
Gossmann, U.J.2
Gross, E.K.U.3
-
91
-
-
77956972092
-
Time-dependent density functional response theory of molecular systems: Theory, computational methods, and functionals
-
(ed) Theor Comput Chem. Elsevier, Amsterdam
-
Casida ME (1996) Time-dependent density functional response theory of molecular systems: theory, computational methods, and functionals. In: Seminario JM (ed) Theor Comput Chem. Elsevier, Amsterdam, pp 391-439
-
(1996)
Seminario JM
, pp. 391-439
-
-
Casida, M.E.1
-
92
-
-
0141493716
-
Time-dependent density-functional calculations for the optical spectra of molecules, clusters, and nanocrystals
-
Chelikowsky JR, Kronik L, Vasiliev I (2003) Time-dependent density-functional calculations for the optical spectra of molecules, clusters, and nanocrystals. J Phys Condens Matter 15: R1517-R1547
-
(2003)
J Phys Condens Matter
, vol.15
, pp. R1517-R1547
-
-
Chelikowsky, J.R.1
Kronik, L.2
Vasiliev, I.3
-
93
-
-
24144452523
-
Time-dependent density functional theory: Past, present, and future
-
Burke K, Werschnik J, Gross EKU (2005) Time-dependent density functional theory: past, present, and future. J Chem Phys 123:062206 (9 pp)
-
(2005)
J Chem Phys
, Issue.9
, pp. 123
-
-
Burke, K.1
Werschnik, J.2
Gross, E.K.U.3
-
94
-
-
17644409757
-
TDDFT from molecules to solids: The role of long-range interactions
-
Sottile F, Bruneval F, Marinopoulos AG, Dash LK, Botti S, Olevano V, Vast N, Rubio A, Reining L (2005) TDDFT from molecules to solids: the role of long-range interactions. Int J Quantum Chem 102:684-701
-
(2005)
Int J Quantum Chem
, vol.102
, pp. 684-701
-
-
Sottile, F.1
Bruneval, F.2
Marinopoulos, A.G.3
Dash, L.K.4
Botti, S.5
Olevano, V.6
Vast, N.7
Rubio, A.8
Reining, L.9
-
96
-
-
65249086428
-
Excited states from time-dependent density functional theory
-
Cundari TR (eds) Rev Comput Chem. Wiley, Hoboken
-
Elliott P, Furche F, Burke K (2009) Excited states from time-dependent density functional theory. In: Lipkowitz KB, Cundari TR (eds) Rev Comput Chem. Wiley, Hoboken, pp 91-165
-
(2009)
Lipkowitz KB
, pp. 91-165
-
-
Elliott, P.1
Furche, F.2
Burke, K.3
-
97
-
-
84859911027
-
-
Springer, Berlin
-
Marques MA, Maitra NT, Nogueira FM, Gross EKU, Rubio A (2012) Fundamentals of time- dependent density functional theory. Springer, Berlin
-
(2012)
Fundamentals of time- dependent density functional theory
-
-
Marques, M.A.1
Maitra, N.T.2
Nogueira, F.M.3
Gross, E.K.U.4
Rubio, A.5
-
98
-
-
0036057017
-
Electronic excitations: Density-functional versus many- body Green’s-function approaches
-
Onida G, Reining L, Rubio A (2002) Electronic excitations: density-functional versus many- body Green’s-function approaches. Rev Mod Phys 74:601-659
-
(2002)
Rev Mod Phys
, vol.74
, pp. 601-659
-
-
Onida, G.1
Reining, L.2
Rubio, A.3
-
99
-
-
0041917414
-
Parameter-free calculation of response functions in time-dependent density-functional theory
-
Sottile F, Olevano V, Reining L (2003) Parameter-free calculation of response functions in time-dependent density-functional theory. Phys Rev Lett 91:056402 (4 pp)
-
(2003)
Phys Rev Lett
, Issue.4
, pp. 91
-
-
Sottile, F.1
Olevano, V.2
Reining, L.3
-
100
-
-
42449114107
-
Turbo charging time-dependent density- functional theory with Lanczos chains
-
Rocca D, Gebauer R, Saad Y, Baroni S (2008) Turbo charging time-dependent density- functional theory with Lanczos chains. J Chem Phys 128:154105 (14 pp)
-
(2008)
J Chem Phys
, Issue.14
, pp. 128
-
-
Rocca, D.1
Gebauer, R.2
Saad, Y.3
Baroni, S.4
-
101
-
-
79957824375
-
Baroni S (2011) turboTDDFT - a code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
-
Malcioglu OB, Gebauer R, Rocca D, Baroni S (2011) turboTDDFT - a code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory. Comput Phys Commun 182:1744-1754
-
Comput Phys Commun
, vol.182
, pp. 1744-1754
-
-
Malcioglu, O.B.1
Gebauer, R.2
Rocca, D.3
-
102
-
-
79957682237
-
Optical properties of ZnO nanostructures: A hybrid DFT/TDDFT investigation
-
De Angelis F, Armelao L (2010) Optical properties of ZnO nanostructures: a hybrid DFT/TDDFT investigation. Phys Chem Chem Phys 13:467-475
-
(2010)
Phys Chem Chem Phys
, vol.13
, pp. 467-475
-
-
De Angelis, F.1
Armelao, L.2
-
103
-
-
0001697202
-
Complex nature of the UV and visible fluorescence of colloidal ZnO nanoparticles
-
Monticone S, Tufeu R, Kanaev AV (1998) Complex nature of the UV and visible fluorescence of colloidal ZnO nanoparticles. J Phys Chem B 102:2854-2862
-
(1998)
J Phys Chem B
, vol.102
, pp. 2854-2862
-
-
Monticone, S.1
Tufeu, R.2
Kanaev, A.V.3
-
104
-
-
84860131847
-
Structural and optoelectronic properties of unsaturated ZnO and ZnS nanoclusters
-
Malloci G, Chiodo L, Rubio A, Mattoni A (2012) Structural and optoelectronic properties of unsaturated ZnO and ZnS nanoclusters. J Phys Chem C 116:8741-8746
-
(2012)
J Phys Chem C
, vol.116
, pp. 8741-8746
-
-
Malloci, G.1
Chiodo, L.2
Rubio, A.3
Mattoni, A.4
-
105
-
-
84961977844
-
Alignment of the dye’s molecular levels with the TiO2 band edges in dye-sensitized solar cells: A DFT-TDDFT study
-
De Angelis F, Fantacci S, Selloni A (2008) Alignment of the dye’s molecular levels with the TiO2 band edges in dye-sensitized solar cells: a DFT-TDDFT study. Nanotechnology 19: 424002 (7 pp)
-
(2008)
Nanotechnology
, Issue.7
, pp. 19
-
-
De Angelis, F.1
Fantacci, S.2
Selloni, A.3
-
106
-
-
84855937999
-
A theoretical investigation on photocatalytic oxidation on the TiO2 surface
-
Suzuki S, Tsuneda T, Hirao K (2012) A theoretical investigation on photocatalytic oxidation on the TiO2 surface. J Chem Phys 136:024706 (6 pp)
-
(2012)
J Chem Phys
, Issue.6
, pp. 136
-
-
Suzuki, S.1
Tsuneda, T.2
Hirao, K.3
-
107
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic behavior
-
Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev 38:3098-3100
-
(1988)
Phys Rev
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
108
-
-
0034613469
-
Role of oxygen vacancy in the plasma-treated TiO2 photocatalyst with visible light activity for NO removal
-
Nakamura I, Negishi N, Kutsuna S, Ihara T, Sugihara S, Takeuchi K (2000) Role of oxygen vacancy in the plasma-treated TiO2 photocatalyst with visible light activity for NO removal. J Mol Catal Chem 161:205-212
-
(2000)
J Mol Catal Chem
, vol.161
, pp. 205-212
-
-
Nakamura, I.1
Negishi, N.2
Kutsuna, S.3
Ihara, T.4
Sugihara, S.5
Takeuchi, K.6
-
109
-
-
0005078271
-
Electrical properties of titanium dioxide semiconductors
-
Breckenridge RG, Hosler WR (1953) Electrical properties of titanium dioxide semiconductors. Phys Rev 91:793-802
-
(1953)
Phys Rev
, vol.91
, pp. 793-802
-
-
Breckenridge, R.G.1
Hosler, W.R.2
-
110
-
-
80455158222
-
Visible light absorption of N-doped TiO2 rutile using (LR/RT)-TDDFT and active space EOMCCSD calculations
-
Govind N, Lopata K, Rousseau R, Andersen A, Kowalski K (2011) Visible light absorption of N-doped TiO2 rutile using (LR/RT)-TDDFT and active space EOMCCSD calculations. J Phys Chem Lett 2:2696-2701
-
(2011)
J Phys Chem Lett
, vol.2
, pp. 2696-2701
-
-
Govind, N.1
Lopata, K.2
Rousseau, R.3
Andersen, A.4
Kowalski, K.5
-
111
-
-
34748917858
-
Properties of structurally excellent N-doped TiO2 rutile
-
Chambers SA, Cheung SH, Shutthanandan V, Thevuthasan S, Bowman MK, Joly AG (2007) Properties of structurally excellent N-doped TiO2 rutile. Chem Phys 339:27-35
-
(2007)
Chem Phys
, vol.339
, pp. 27-35
-
-
Chambers, S.A.1
Cheung, S.H.2
Shutthanandan, V.3
Thevuthasan, S.4
Bowman, M.K.5
Joly, A.G.6
-
112
-
-
33947588789
-
-
Cheung SH, Nachimuthu P, Joly AG, Engelhard MH, Bowman MK, Chambers SA (2007) N incorporation and electronic structure in N-doped TiO2(1 1 0) rutile. Surf Sci 601:1754-1762
-
(2007)
N incorporation and electronic structure in N-doped TiO2(1 1 0) rutile. Surf Sci
, vol.601
, pp. 1754-1762
-
-
Cheung, S.H.1
Nachimuthu, P.2
Joly, A.G.3
Engelhard, M.H.4
Bowman, M.K.5
Chambers, S.A.6
-
113
-
-
77957592177
-
Dynamical linear response of TDDFT with LDA+U functional: Strongly hybridized Frenkel excitons in NiO
-
Lee C-C, Hsueh HC, Ku W (2010) Dynamical linear response of TDDFT with LDA+U functional: strongly hybridized Frenkel excitons in NiO. Phys Rev B 82:081106 (4 pp)
-
(2010)
Phys Rev B
, Issue.4
, pp. 82
-
-
Lee, C.-C.1
Hsueh, H.C.2
Ku, W.3
-
114
-
-
34547269687
-
Nonresonant inelastic X-ray scattering and energy-resolved Wannier function investigation of d-d excitations in NiO and CoO
-
Larson BC, Ku W, Tischler JZ, Lee C-C, Restrepo OD, Eguiluz AG, Zschack P, Finkelstein KD (2007) Nonresonant inelastic X-ray scattering and energy-resolved Wannier function investigation of d-d excitations in NiO and CoO. Phys Rev Lett 99:026401 (4 pp)
-
(2007)
Phys Rev Lett
, Issue.4
, pp. 99
-
-
Larson, B.C.1
Ku, W.2
Tischler, J.Z.3
Lee, C.-C.4
Restrepo, O.D.5
Eguiluz, A.G.6
Zschack, P.7
Finkelstein, K.D.8
-
115
-
-
50949114248
-
Angle-resolved electron energy-loss spectroscopy investigation of crystal-field transitions on MnO and NiO surfaces: Exchange scattering versus direct scattering
-
Muller F, Hufner S (2008) Angle-resolved electron energy-loss spectroscopy investigation of crystal-field transitions on MnO and NiO surfaces: exchange scattering versus direct scattering. Phys Rev B 78:085438 (7 pp)
-
(2008)
Phys Rev B
, Issue.7
, pp. 78
-
-
Muller, F.1
Hufner, S.2
-
116
-
-
22144469121
-
Effects of electron-electron and electron-phonon interactions on the one-electron states of solids
-
Ehrenreich H (eds) Solid State Phys. Academic, New York
-
Hedin L, Lundqvist S (1970) Effects of electron-electron and electron-phonon interactions on the one-electron states of solids. In: Frederick Seitz DT, Ehrenreich H (eds) Solid State Phys. Academic, New York, pp 1-181
-
(1970)
Frederick Seitz DT
, pp. 1-181
-
-
Hedin, L.1
Lundqvist, S.2
-
117
-
-
36149016819
-
New method for calculating the one-particle Green’s function with application to the electron-gas problem
-
Hedin L (1965) New method for calculating the one-particle Green’s function with application to the electron-gas problem. Phys Rev 139:A796-A823
-
(1965)
Phys Rev
, vol.139
, pp. A796-A823
-
-
Hedin, L.1
-
118
-
-
0004788187
-
Theory and calculation of quasiparticle energies and band gaps
-
Hybertsen MS, Louie SG (1987) Theory and calculation of quasiparticle energies and band gaps. Comments Condens Matter Phys 13:223-247
-
(1987)
Comments Condens Matter Phys
, vol.13
, pp. 223-247
-
-
Hybertsen, M.S.1
Louie, S.G.2
-
119
-
-
37749024044
-
Understanding correlations in vanadium dioxide from first principles
-
Gatti M, Bruneval F, Olevano V, Reining L (2007) Understanding correlations in vanadium dioxide from first principles. Phys Rev Lett 99:266402 (4 pp)
-
(2007)
Phys Rev Lett
, Issue.4
, pp. 99
-
-
Gatti, M.1
Bruneval, F.2
Olevano, V.3
Reining, L.4
-
120
-
-
11744384724
-
Electronic structure of NiO in the GW approximation
-
Aryasetiawan F, Gunnarsson O (1995) Electronic structure of NiO in the GW approximation. Phys Rev Lett 74:3221-3224
-
(1995)
Phys Rev Lett
, vol.74
, pp. 3221-3224
-
-
Aryasetiawan, F.1
Gunnarsson, O.2
-
122
-
-
0040970298
-
Mott insulation in transition metal compounds
-
Hufner S (1985) Mott insulation in transition metal compounds. Z Fur Phys B Condens Matter 61:135-138
-
(1985)
Z Fur Phys B Condens Matter
, vol.61
, pp. 135-138
-
-
Hufner, S.1
-
123
-
-
0022011876
-
Hybridization and electron interaction in nickel compounds
-
Hufner S (1985) Hybridization and electron interaction in nickel compounds. Solid State Commun 53:707-710
-
(1985)
Solid State Commun
, vol.53
, pp. 707-710
-
-
Hufner, S.1
-
126
-
-
25344445915
-
Bandstructure and atomic energy levels in Ce-Metal, NiO and NiS
-
Hufner S (1984) Bandstructure and atomic energy levels in Ce-Metal, NiO and NiS. Z Fur Phys B Condens Matter 58:1-6
-
(1984)
Z Fur Phys B Condens Matter
, vol.58
, pp. 1-6
-
-
Hufner, S.1
-
127
-
-
0011077532
-
Photoemission on NiO
-
Hufner S, Steiner P, Sander I, Neumann M, Witzel S (1991) Photoemission on NiO. Z Fur Phys B Condens Matter 83:185-192
-
(1991)
Z Fur Phys B Condens Matter
, vol.83
, pp. 185-192
-
-
Hufner, S.1
Steiner, P.2
Sander, I.3
Neumann, M.4
Witzel, S.5
-
128
-
-
0000880117
-
Multielectron satellites and spin polarization in photoemission from Ni compounds
-
Fujimori A, Minami F, Sugano S (1984) Multielectron satellites and spin polarization in photoemission from Ni compounds. Phys Rev B 29:5225-5227
-
(1984)
Phys Rev B
, vol.29
, pp. 5225-5227
-
-
Fujimori, A.1
Minami, F.2
Sugano, S.3
-
129
-
-
5544316000
-
Valence-band photoemission and optical absorption in nickel compounds
-
Fujimori A, Minami F (1984) Valence-band photoemission and optical absorption in nickel compounds. Phys Rev B 30:957-971
-
(1984)
Phys Rev B
, vol.30
, pp. 957-971
-
-
Fujimori, A.1
Minami, F.2
-
130
-
-
0000091280
-
Resonant valence-band satellites and polar fluctuations in nickel and its compounds
-
Oh S-J, Allen JW, Lindau I, Mikkelsen JC (1982) Resonant valence-band satellites and polar fluctuations in nickel and its compounds. Phys Rev B 26:4845-4856
-
(1982)
Phys Rev B
, vol.26
, pp. 4845-4856
-
-
Oh, S.-J.1
Allen, J.W.2
Lindau, I.3
Mikkelsen, J.C.4
-
131
-
-
0001250409
-
Photoemission intensities at the 3p threshold resonance of NiO and Ni
-
Thuler MR, Benbow RL, Hurych Z (1983) Photoemission intensities at the 3p threshold resonance of NiO and Ni. Phys Rev B 27:2082-2088
-
(1983)
Phys Rev B
, vol.27
, pp. 2082-2088
-
-
Thuler, M.R.1
Benbow, R.L.2
Hurych, Z.3
-
132
-
-
36549100820
-
Photoemission from transition metals and their compounds
-
Davis LC (1986) Photoemission from transition metals and their compounds. J Appl Phys 59:R25-R64
-
(1986)
J Appl Phys
, vol.59
, pp. R25-R64
-
-
Davis, L.C.1
-
133
-
-
25344445051
-
Electronic structure of NiO: Correlation and band effects
-
Shen Z-X, List RS, Dessau DS et al (1991) Electronic structure of NiO: correlation and band effects. Phys Rev B 44:3604-3626
-
(1991)
Phys Rev B
, vol.44
, pp. 3604-3626
-
-
Shen, Z.-X.1
List, R.S.2
Dessau, D.S.3
-
134
-
-
33846384374
-
Exchange and correlation effects in electronic excitations of Cu2O
-
Bruneval F, Vast N, Reining L, Izquierdo M, Sirotti F, Barrett N (2006) Exchange and correlation effects in electronic excitations of Cu2O. Phys Rev Lett 97:267601 (4 pp)
-
(2006)
Phys Rev Lett
, Issue.4
, pp. 97
-
-
Bruneval, F.1
Vast, N.2
Reining, L.3
Izquierdo, M.4
Sirotti, F.5
Barrett, N.6
-
135
-
-
77957551459
-
Quasiparticle and optical properties of rutile and anatase TiO2
-
Kang W, Hybertsen MS (2010) Quasiparticle and optical properties of rutile and anatase TiO2. Phys Rev B 82:085203 (11 pp)
-
(2010)
Phys Rev B
, Issue.11
, pp. 82
-
-
Kang, W.1
Hybertsen, M.S.2
-
136
-
-
36248995251
-
Photoemission and Bremsstrah- lung isochromat spectroscopy studies of TiO2 (rutile) and SrTiO3
-
Tezuka Y, Shin S, Ishii T, Ejima T, Suzuki S, Sato S (1994) Photoemission and Bremsstrah- lung isochromat spectroscopy studies of TiO2 (rutile) and SrTiO3. J Phys Soc Jpn 63:347-357
-
(1994)
J Phys Soc Jpn
, vol.63
, pp. 347-357
-
-
Tezuka, Y.1
Shin, S.2
Ishii, T.3
Ejima, T.4
Suzuki, S.5
Sato, S.6
-
138
-
-
33644545830
-
Vacuum-ultraviolet reflectance and photoemission study of the metal-insulator phase transitions in VO2, V6O13, and V2O3
-
Shin S, Suga S, Taniguchi M, Fujisawa M, Kanzaki H, Fujimori A, Daimon H, Ueda Y, Kosuge K, Kachi S (1990) Vacuum-ultraviolet reflectance and photoemission study of the metal-insulator phase transitions in VO2, V6O13, and V2O3. Phys Rev B 41:4993-5009
-
(1990)
Phys Rev B
, vol.41
, pp. 4993-5009
-
-
Shin, S.1
Suga, S.2
Taniguchi, M.3
Fujisawa, M.4
Kanzaki, H.5
Fujimori, A.6
Daimon, H.7
Ueda, Y.8
Kosuge, K.9
Kachi, S.10
-
139
-
-
33744664781
-
Magnitude and origin of the band gap in NiO
-
Sawatzky GA, Allen JW (1984) Magnitude and origin of the band gap in NiO. Phys Rev Lett 53:2339-2342
-
(1984)
Phys Rev Lett
, vol.53
, pp. 2339-2342
-
-
Sawatzky, G.A.1
Allen, J.W.2
-
140
-
-
18244402557
-
On the band structure and the absorption spectrum of Cu2O
-
Brahms S, Nikitine S, Dahl JP (1966) On the band structure and the absorption spectrum of Cu2O. Phys Lett 22:31-33
-
(1966)
Phys Lett
, vol.22
, pp. 31-33
-
-
Brahms, S.1
Nikitine, S.2
Dahl, J.P.3
-
141
-
-
0000553258
-
Thermoreflectance spectra of CdO: Band gaps and band-population effects
-
Koffyberg FP (1976) Thermoreflectance spectra of CdO: band gaps and band-population effects. Phys Rev B 13:4470-4476
-
(1976)
Phys Rev B
, vol.13
, pp. 4470-4476
-
-
Koffyberg, F.P.1
-
142
-
-
10944251163
-
Influence of shallow core-level hybridization on the electronic structure of post-transition- metal oxides studied using soft X-ray emission and absorption
-
McGuinness C, Stagarescu CB, Ryan PJ, Downes JE, Fu D, Smith KE, Egdell RG (2003) Influence of shallow core-level hybridization on the electronic structure of post-transition- metal oxides studied using soft X-ray emission and absorption. Phys Rev B 68:165104 (10 pp)
-
(2003)
Phys Rev B
, Issue.10
, pp. 68
-
-
Mc Guinness, C.1
Stagarescu, C.B.2
Ryan, P.J.3
Downes, J.E.4
Fu, D.5
Smith, K.E.6
Egdell, R.G.7
-
143
-
-
77954917600
-
Electronic band structure of zirconia and hafnia polymorphs from the GW perspective
-
Jiang H, Gomez-Abal RI, Rinke P, Scheffler M (2010) Electronic band structure of zirconia and hafnia polymorphs from the GW perspective. Phys Rev B 81:085119 (9 pp)
-
(2010)
Phys Rev B
, Issue.9
, pp. 81
-
-
Jiang, H.1
Gomez-abal, R.I.2
Rinke, P.3
Scheffler, M.4
-
144
-
-
49649120615
-
Band offsets of ultrathin high-K oxide films with Si
-
Bersch E, Rangan S, Bartynski RA, Garfunkel E, Vescovo E (2008) Band offsets of ultrathin high-K oxide films with Si. Phys Rev B 78:085114 (10 pp)
-
(2008)
Phys Rev B
, Issue.10
, pp. 78
-
-
Bersch, E.1
Rangan, S.2
Bartynski, R.A.3
Garfunkel, E.4
Vescovo, E.5
-
145
-
-
84863322812
-
Importance of reference Hamiltonians containing exact exchange for accurate one-shot GW calculations of Cu2O
-
Isseroff LY, Carter EA (2012) Importance of reference Hamiltonians containing exact exchange for accurate one-shot GW calculations of Cu2O. Phys Rev B 85:235142 (7 pp)
-
(2012)
Phys Rev B
, Issue.7
, pp. 85
-
-
Isseroff, L.Y.1
Carter, E.A.2
-
146
-
-
34347372420
-
Self-consistent GW calculations for semiconductors and insulators
-
Shishkin M, Kresse G (2007) Self-consistent GW calculations for semiconductors and insulators. Phys Rev B 75:235102 (9 pp)
-
(2007)
Phys Rev B
, Issue.9
, pp. 75
-
-
Shishkin, M.1
Kresse, G.2
-
147
-
-
80051718526
-
Testing variations of the GW approximation on strongly correlated transition metal oxides: Hematite (a-Fe2O3) as a benchmark
-
Liao P, Carter EA (2011) Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (a-Fe2O3) as a benchmark. Phys Chem Chem Phys 13:15189-15199
-
(2011)
Phys Chem Chem Phys
, vol.13
, pp. 15189-15199
-
-
Liao, P.1
Carter, E.A.2
-
148
-
-
77956685928
-
Self-energy and excitonic effects in the electronic and optical properties of TiO2 crystalline phases
-
Chiodo L, Garcia-Lastra JM, Iacomino A, Ossicini S, Zhao J, Petek H, Rubio A (2010) Self-energy and excitonic effects in the electronic and optical properties of TiO2 crystalline phases. Phys Rev B 82:045207 (12 pp)
-
(2010)
Phys Rev B
, Issue.12
, pp. 82
-
-
Chiodo, L.1
Garcia-lastra, J.M.2
Iacomino, A.3
Ossicini, S.4
Zhao, J.5
Petek, H.6
Rubio, A.7
-
149
-
-
0000841125
-
Electronic structure of 3d-transition-metal oxides: On-site Coulomb repulsion versus covalency
-
Zimmermann R, Steiner P, Claessen R, Reinert F, Hufner S, Blaha P, Dufek P (1999) Electronic structure of 3d-transition-metal oxides: on-site Coulomb repulsion versus covalency. J Phys Condens Matter 11:1657-1682
-
(1999)
J Phys Condens Matter
, vol.11
, pp. 1657-1682
-
-
Zimmermann, R.1
Steiner, P.2
Claessen, R.3
Reinert, F.4
Hufner, S.5
Blaha, P.6
Dufek, P.7
-
150
-
-
84860319355
-
GW quasiparticle bandgaps of anatase TiO2 starting from DFT+U
-
Patrick CE, Giustino F (2012) GW quasiparticle bandgaps of anatase TiO2 starting from DFT+U. J Phys Condens Matter 24:202201 (5 pp)
-
(2012)
J Phys Condens Matter
, Issue.5
, pp. 24
-
-
Patrick, C.E.1
Giustino, F.2
-
151
-
-
77956698790
-
First-principles modeling of localized d states with the GW@LDA+U approach
-
Jiang H, Gomez-Abal RI, Rinke P, Scheffler M (2010) First-principles modeling of localized d states with the GW@LDA+U approach. Phys Rev B 82:045108 (16 pp)
-
(2010)
Phys Rev B
, Issue.16
, pp. 82
-
-
Jiang, H.1
Gomez-abal, R.I.2
Rinke, P.3
Scheffler, M.4
-
152
-
-
84861033889
-
Band gap engineering of MnO via ZnO alloying: A potential new visible-light photocatalyst
-
Kanan DK, Carter EA (2012) Band gap engineering of MnO via ZnO alloying: a potential new visible-light photocatalyst. J Phys Chem C 116:9876-9887
-
(2012)
J Phys Chem C
, vol.116
, pp. 9876-9887
-
-
Kanan, D.K.1
Carter, E.A.2
-
153
-
-
80052552663
-
First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes
-
Toroker MC, Kanan DK, Alidoust N, Isseroff LY, Liao P, Carter EA (2011) First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes. Phys Chem Chem Phys 13:16644-16654
-
(2011)
Phys Chem Chem Phys
, vol.13
, pp. 16644-16654
-
-
Toroker, M.C.1
Kanan, D.K.2
Alidoust, N.3
Isseroff, L.Y.4
Liao, P.5
Carter, E.A.6
-
154
-
-
63649103030
-
Localized and itinerant states in lanthanide oxides united by GW @ LDA+U
-
Jiang H, Gomez-Abal RI, Rinke P, Scheffler M (2009) Localized and itinerant states in lanthanide oxides united by GW @ LDA+U. Phys Rev Lett 102:126403 (4 pp)
-
(2009)
Phys Rev Lett
, Issue.4
, pp. 102
-
-
Jiang, H.1
Gomez-abal, R.I.2
Rinke, P.3
Scheffler, M.4
-
155
-
-
24544446066
-
Electronic structure of MnO
-
Van Elp J, Potze RH, Eskes H, Berger R, Sawatzky GA (1991) Electronic structure of MnO. Phys Rev B 44:1530-1537
-
(1991)
Phys Rev B
, vol.44
, pp. 1530-1537
-
-
Van Elp, J.1
Potze, R.H.2
Eskes, H.3
Berger, R.4
Sawatzky, G.A.5
-
156
-
-
35949012968
-
Inverse-photoemission measurement of iron oxides on polycrystalline Fe
-
Kim B, Hong S, Lynch DW (1990) Inverse-photoemission measurement of iron oxides on polycrystalline Fe. Phys Rev B 41:12227-12229
-
(1990)
Phys Rev B
, vol.41
, pp. 12227-12229
-
-
Kim, B.1
Hong, S.2
Lynch, D.W.3
-
157
-
-
0001760757
-
Electronic structure of CoO, Li-doped CoO, and LiCoO2
-
Van Elp J, Wieland JL, Eskes H, Kuiper P, Sawatzky GA, de Groot FMF, Turner TS (1991) Electronic structure of CoO, Li-doped CoO, and LiCoO2. Phys Rev B 44:6090-6103
-
(1991)
Phys Rev B
, vol.44
, pp. 6090-6103
-
-
Van Elp, J.1
Wieland, J.L.2
Eskes, H.3
Kuiper, P.4
Sawatzky, G.A.5
De Groot, F.M.F.6
Turner, T.S.7
-
158
-
-
0030231713
-
Periodicity in the band gap variation of Ln2X3 (X — O, S, Se) in the lanthanide series
-
Prokofiev AV, Shelykh AI, Melekh BT (1996) Periodicity in the band gap variation of Ln2X3 (X — O, S, Se) in the lanthanide series. J Alloys Compd 242:41-44
-
(1996)
J Alloys Compd
, vol.242
, pp. 41-44
-
-
Prokofiev, A.V.1
Shelykh, A.I.2
Melekh, B.T.3
-
159
-
-
0034550726
-
Optical study on electronic structure of rare-earth sesquioxides
-
Kimura S, Arai F, Ikezawa M (2000) Optical study on electronic structure of rare-earth sesquioxides. J Phys Soc Jpn 69:3451-3457
-
(2000)
J Phys Soc Jpn
, vol.69
, pp. 3451-3457
-
-
Kimura, S.1
Arai, F.2
Ikezawa, M.3
-
160
-
-
59349087551
-
Band gap enhancement and electrical properties of La2O3 films doped with Y2O3 as high-k gate insulators
-
Zhao Y, Kita K, Kyuno K, Toriumi A (2009) Band gap enhancement and electrical properties of La2O3 films doped with Y2O3 as high-k gate insulators. Appl Phys Lett 94:042901 (3 pp)
-
(2009)
Appl Phys Lett
, vol.42901
, Issue.3
, pp. 94
-
-
Zhao, Y.1
Kita, K.2
Kyuno, K.3
Toriumi, A.4
-
161
-
-
11044239234
-
Energy-band diagram of metal/ Lu2O3/silicon structures
-
Seguini G, Bonera E, Spiga S, Scarel G, Fanciulli M (2004) Energy-band diagram of metal/ Lu2O3/silicon structures. Appl Phys Lett 85:5316-5318
-
(2004)
Appl Phys Lett
, vol.85
, pp. 5316-5318
-
-
Seguini, G.1
Bonera, E.2
Spiga, S.3
Scarel, G.4
Fanciulli, M.5
-
162
-
-
34548736472
-
Quasiparticle band structure based on a generalized Kohn-Sham scheme
-
Fuchs F, Furthmuller J, Bechstedt F, Shishkin M, Kresse G (2007) Quasiparticle band structure based on a generalized Kohn-Sham scheme. Phys Rev B 76:115109 (8 pp)
-
(2007)
Phys Rev B
, Issue.8
, pp. 76
-
-
Fuchs, F.1
Furthmuller, J.2
Bechstedt, F.3
Shishkin, M.4
Kresse, G.5
-
163
-
-
67650065437
-
Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO
-
Rodl C, Fuchs F, Furthmuller J, Bechstedt F (2009) Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO. Phys Rev B 79:235114 (8 pp)
-
(2009)
Phys Rev B
, Issue.8
, pp. 79
-
-
Rodl, C.1
Fuchs, F.2
Furthmuller, J.3
Bechstedt, F.4
-
164
-
-
79551703481
-
Band parameters and strain effects in ZnO and group-III nitrides
-
Yan Q, Rinke P, Winkelnkemper M, Qteish A, Bimberg D, Scheffler M, Van de Walle CG (2011) Band parameters and strain effects in ZnO and group-III nitrides. Semicond Sci Technol 26:014037 (8 pp)
-
(2011)
Semicond Sci Technol
, Issue.8
, pp. 26
-
-
Yan, Q.1
Rinke, P.2
Winkelnkemper, M.3
Qteish, A.4
Bimberg, D.5
Scheffler, M.6
Van De Walle, C.G.7
-
165
-
-
0000935939
-
Fully self-consistent GW self-energy of the electron gas
-
Holm B, von Barth U (1998) Fully self-consistent GW self-energy of the electron gas. Phys Rev B 57:2108-2117
-
(1998)
Phys Rev B
, vol.57
, pp. 2108-2117
-
-
Holm, B.1
Von Barth, U.2
-
166
-
-
33745737939
-
Effect of self-consistency on quasiparticles in solids
-
Bruneval F, Vast N, Reining L (2006) Effect of self-consistency on quasiparticles in solids. Phys Rev B 74:045102 (15 pp)
-
(2006)
Phys Rev B
, Issue.15
, pp. 74
-
-
Bruneval, F.1
Vast, N.2
Reining, L.3
-
167
-
-
4244176615
-
Quasiparticle energies in semiconductors: Self-energy correction to the local-density approximation
-
Gygi F, Baldereschi A (1989) Quasiparticle energies in semiconductors: self-energy correction to the local-density approximation. Phys Rev Lett 62:2160-2163
-
(1989)
Phys Rev Lett
, vol.62
, pp. 2160-2163
-
-
Gygi, F.1
Baldereschi, A.2
-
169
-
-
0000697187
-
Quasiparticle energy bands of transition-metal oxides within a model GW scheme
-
Massidda S, Continenza A, Posternak M, Baldereschi A (1997) Quasiparticle energy bands of transition-metal oxides within a model GW scheme. Phys Rev B 55:13494-13502
-
(1997)
Phys Rev B
, vol.55
, pp. 13494-13502
-
-
Massidda, S.1
Continenza, A.2
Posternak, M.3
Baldereschi, A.4
-
170
-
-
0000549490
-
Self-energy corrections in VO2 within a model GW scheme
-
Continenza A, Massidda S, Posternak M (1999) Self-energy corrections in VO2 within a model GW scheme. Phys Rev B 60:15699-15704
-
(1999)
Phys Rev B
, vol.60
, pp. 15699-15704
-
-
Continenza, A.1
Massidda, S.2
Posternak, M.3
-
171
-
-
0000431567
-
Polarization and dynamical charge of ZnO within different one-particle schemes
-
Massidda S, Resta R, Posternak M, Baldereschi A (1995) Polarization and dynamical charge of ZnO within different one-particle schemes. Phys Rev B 52:R16977-R16980
-
(1995)
Phys Rev B
, vol.52
, pp. R16977-R16980
-
-
Massidda, S.1
Resta, R.2
Posternak, M.3
Baldereschi, A.4
-
173
-
-
4243783446
-
Charge-gap formation upon the Verwey transition in Fe3O4
-
Park SK, Ishikawa T, Tokura Y (1998) Charge-gap formation upon the Verwey transition in Fe3O4. Phys Rev B 58:3717-3720
-
(1998)
Phys Rev B
, vol.58
, pp. 3717-3720
-
-
Park, S.K.1
Ishikawa, T.2
Tokura, Y.3
-
174
-
-
84874524808
-
Band-structure calculations for the 3d transition metal oxides in GW
-
Lany S (2013) Band-structure calculations for the 3d transition metal oxides in GW. Phys Rev B 87:085112 (9 pp)
-
(2013)
Phys Rev B
, Issue.9
, pp. 87
-
-
Lany, S.1
-
175
-
-
2842612917
-
Photoemission study of the spectral function of V2O3 in relation to the recent quantum Monte Carlo study
-
Shin S, Tezuka Y, Kinoshita T, Ishii T, Kashiwakura T, Takahashi M, Suda Y (1995) Photoemission study of the spectral function of V2O3 in relation to the recent quantum Monte Carlo study. J Phys Soc Jpn 64:1230-1235
-
(1995)
J Phys Soc Jpn
, vol.64
, pp. 1230-1235
-
-
Shin, S.1
Tezuka, Y.2
Kinoshita, T.3
Ishii, T.4
Kashiwakura, T.5
Takahashi, M.6
Suda, Y.7
-
176
-
-
0001659581
-
Optical absorption coefficients of vanadium pentoxide single crystals
-
Kenny N, Kannewurf CR, Whitmore DH (1966) Optical absorption coefficients of vanadium pentoxide single crystals. J Phys Chem Solids 27:1237-1246
-
(1966)
J Phys Chem Solids
, vol.27
, pp. 1237-1246
-
-
Kenny, N.1
Kannewurf, C.R.2
Whitmore, D.H.3
-
177
-
-
0031358134
-
On measurement of optical band gap of chromium oxide films containing both amorphous and crystalline phases
-
Hong S, Kim E, Kim D-W, Sung T-H, No K (1997) On measurement of optical band gap of chromium oxide films containing both amorphous and crystalline phases. J Non-Cryst Solids 221:245-254
-
(1997)
J Non-Cryst Solids
, vol.221
, pp. 245-254
-
-
Hong, S.1
Kim, E.2
Kim, D.-W.3
Sung, T.-H.4
No, K.5
-
178
-
-
33646196602
-
Chemical bath deposition of hausmannite Mn3O4 thin films
-
Xu HY, Xu SL, Li XD, Wang H, Yan H (2006) Chemical bath deposition of hausmannite Mn3O4 thin films. Appl Surf Sci 252:4091-4096
-
(2006)
Appl Surf Sci
, vol.252
, pp. 4091-4096
-
-
Xu, H.Y.1
Xu, S.L.2
Li, X.D.3
Wang, H.4
Yan, H.5
-
180
-
-
3643076747
-
Electronic structure of Cu2O and CuO
-
Ghijsen J, Tjeng LH, van Elp J, Eskes H, Westerink J, Sawatzky GA, Czyzyk MT (1988) Electronic structure of Cu2O and CuO. Phys Rev B 38:11322-11330
-
(1988)
Phys Rev B
, vol.38
, pp. 11322-11330
-
-
Ghijsen, J.1
Tjeng, L.H.2
Van Elp, J.3
Eskes, H.4
Westerink, J.5
Sawatzky, G.A.6
Czyzyk, M.T.7
-
181
-
-
19644397290
-
All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
-
Faleev SV, van Schilfgaarde M, Kotani T (2004) All-electron self-consistent GW approximation: application to Si, MnO, and NiO. Phys Rev Lett 93:126406 (4 pp)
-
(2004)
Phys Rev Lett
, Issue.4
, pp. 93
-
-
Faleev, S.V.1
Van Schilfgaarde, M.2
Kotani, T.3
-
182
-
-
50849089940
-
First-principles study of correlation effects in VO2
-
Sakuma R, Miyake T, Aryasetiawan F (2008) First-principles study of correlation effects in VO2. Phys Rev B 78:075106 (9 pp)
-
(2008)
Phys Rev B
, Issue.9
, pp. 78
-
-
Sakuma, R.1
Miyake, T.2
Aryasetiawan, F.3
-
183
-
-
77954719395
-
Effective quasiparticle Hamiltonian based on Lowdin’s orthogonalization
-
Sakuma R, Miyake T, Aryasetiawan F (2009) Effective quasiparticle Hamiltonian based on Lowdin’s orthogonalization. Phys Rev B 80:235128 (8 pp)
-
(2009)
Phys Rev B
, Issue.8
, pp. 80
-
-
Sakuma, R.1
Miyake, T.2
Aryasetiawan, F.3
-
185
-
-
77957587748
-
Quasiparticle self-consistent GW theory of III-V nitride semiconductors: Bands, gap bowing, and effective masses
-
Svane A, Christensen NE, Gorczyca I, van Schilfgaarde M, Chantis AN, Kotani T (2010) Quasiparticle self-consistent GW theory of III-V nitride semiconductors: bands, gap bowing, and effective masses. Phys Rev B 82:115102 (6 pp)
-
(2010)
Phys Rev B
, Issue.6
, pp. 82
-
-
Svane, A.1
Christensen, N.E.2
Gorczyca, I.3
Van Schilfgaarde, M.4
Chantis, A.N.5
Kotani, T.6
-
186
-
-
77950192122
-
Effects of electronic and lattice polarization on the band structure of delafossite transparent conductive oxides
-
Vidal J, Trani F, Bruneval F, Marques MAL, Botti S (2010) Effects of electronic and lattice polarization on the band structure of delafossite transparent conductive oxides. Phys Rev Lett 104:136401 (4 pp)
-
(2010)
Phys Rev Lett
, Issue.4
, pp. 104
-
-
Vidal, J.1
Trani, F.2
Bruneval, F.3
Marques, M.A.L.4
Botti, S.5
-
187
-
-
84878516905
-
Strong renormalization of the electronic band gap due to lattice polarization in the GW formalism
-
Botti S, Marques MAL (2013) Strong renormalization of the electronic band gap due to lattice polarization in the GW formalism. Phys Rev Lett 110:226404 (5 pp)
-
(2013)
Phys Rev Lett
, Issue.5
, pp. 110
-
-
Botti, S.1
Marques, M.A.L.2
-
188
-
-
79960982750
-
Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide
-
Friedrich C, Muller MC, Bliigel S (2011) Band convergence and linearization error correction of all-electron GW calculations: the extreme case of zinc oxide. Phys Rev B 83:081101 (4pp)
-
(2011)
Phys Rev B
, Issue.4
, pp. 83
-
-
Friedrich, C.1
Muller, M.C.2
Bliigel, S.3
-
189
-
-
36149015750
-
A relativistic equation for bound-state problems
-
Salpeter EE, Bethe HA (1951) A relativistic equation for bound-state problems. Phys Rev 84:1232-1242
-
(1951)
Phys Rev
, vol.84
, pp. 1232-1242
-
-
Salpeter, E.E.1
Bethe, H.A.2
-
190
-
-
0002723410
-
A general survey of the theory of the Bethe-Salpeter equation
-
Nakanishi N (1969) A general survey of the theory of the Bethe-Salpeter equation. Prog Theor Phys Suppl 43:1-81
-
(1969)
Prog Theor Phys Suppl
, vol.43
, pp. 1-81
-
-
Nakanishi, N.1
-
191
-
-
84871560627
-
Optical and energy-loss spectra of the antiferromagnetic transition metal oxides MnO, FeO, CoO, and NiO including quasiparticle and excitonic effects
-
Rodl C, Bechstedt F (2012) Optical and energy-loss spectra of the antiferromagnetic transition metal oxides MnO, FeO, CoO, and NiO including quasiparticle and excitonic effects. Phys Rev B 86:235122 (11 pp)
-
(2012)
Phys Rev B
, Issue.11
, pp. 86
-
-
Rodl, C.1
Bechstedt, F.2
-
192
-
-
68949090546
-
Optical and energy-loss spectra of MgO, ZnO, and CdO from ab initio many-body calculations
-
Schleife A, Rodl C, Fuchs F, Furthmuller J, Bechstedt F (2009) Optical and energy-loss spectra of MgO, ZnO, and CdO from ab initio many-body calculations. Phys Rev B 80: 035112 (10 pp)
-
(2009)
Phys Rev B
, Issue.10
, pp. 80
-
-
Schleife, A.1
Rodl, C.2
Fuchs, F.3
Furthmuller, J.4
Bechstedt, F.5
-
193
-
-
0037060307
-
Excitonic effects in solids described by time-dependent density-functional theory
-
Reining L, Olevano V, Rubio A, Onida G (2002) Excitonic effects in solids described by time-dependent density-functional theory. Phys Rev Lett 88:066404 (4 pp)
-
(2002)
Phys Rev Lett
, Issue.4
, pp. 88
-
-
Reining, L.1
Olevano, V.2
Rubio, A.3
Onida, G.4
-
194
-
-
0942267037
-
Ab initio calculation of the exchange-correlation kernel in extended systems
-
Adragna G, Del Sole R, Marini A (2003) Ab initio calculation of the exchange-correlation kernel in extended systems. Phys Rev B 68:165108 (5 pp)
-
(2003)
Phys Rev B
, Issue.5
, pp. 68
-
-
Adragna, G.1
Del Sole, R.2
Marini, A.3
-
195
-
-
27144531276
-
Many-body perturbation theory using the density-functional concept: Beyond the GW approximation
-
Bruneval F, Sottile F, Olevano V, Del Sole R, Reining L (2005) Many-body perturbation theory using the density-functional concept: beyond the GW approximation. Phys Rev Lett 94:186402 (4pp)
-
(2005)
Phys Rev Lett
, Issue.4
, pp. 94
-
-
Bruneval, F.1
Sottile, F.2
Olevano, V.3
Del Sole, R.4
Reining, L.5
-
196
-
-
37249050372
-
Accurate quasiparticle spectra from self- consistent GW calculations with vertex corrections
-
Shishkin M, Marsman M, Kresse G (2007) Accurate quasiparticle spectra from self- consistent GW calculations with vertex corrections. Phys Rev Lett 99:246403 (4 pp)
-
(2007)
Phys Rev Lett
, Issue.4
, pp. 99
-
-
Shishkin, M.1
Marsman, M.2
Kresse, G.3
-
197
-
-
0001106216
-
On the optical band gap of zinc oxide
-
Srikant V, Clarke DR (1998) On the optical band gap of zinc oxide. J Appl Phys 83: 5447-5451
-
(1998)
J Appl Phys
, vol.83
, pp. 5447-5451
-
-
Srikant, V.1
Clarke, D.R.2
-
198
-
-
84956767824
-
The wave mechanics of an atom with a non-Coulomb central field
-
Hartree DR (1928) The wave mechanics of an atom with a non-Coulomb central field. Proc Camb Philos Soc 24:89-110
-
(1928)
Proc Camb Philos Soc
, vol.24
, pp. 89-110
-
-
Hartree, D.R.1
-
199
-
-
34250926854
-
Naherungsmethode zur Losung des quantenmechanischen Mehrkorper- problems
-
Fock V (1930) Naherungsmethode zur Losung des quantenmechanischen Mehrkorper- problems. Z Fur Phys 61:126-148
-
(1930)
Z Fur Phys
, vol.61
, pp. 126-148
-
-
Fock, V.1
-
200
-
-
36449009672
-
A quantitative study of the scaling properties of the Hartree-Fock method
-
Strout DL, Scuseria GE (1995) A quantitative study of the scaling properties of the Hartree-Fock method. J Chem Phys 102:8448-8452
-
(1995)
J Chem Phys
, vol.102
, pp. 8448-8452
-
-
Strout, D.L.1
Scuseria, G.E.2
-
201
-
-
33744671412
-
Unconstrained minimization approach for electronic computations that scales linearly with system size
-
Ordejcin P, Drabold DA, Grumbach MP, Martin RM (1993) Unconstrained minimization approach for electronic computations that scales linearly with system size. Phys Rev B 48: 14646-14649
-
(1993)
Phys Rev B
, vol.48
, pp. 14646-14649
-
-
Ordejcin, P.1
Drabold, D.A.2
Grumbach, M.P.3
Martin, R.M.4
-
202
-
-
33645704666
-
Orbital formulation for electronic-structure calculations with linear system-size scaling
-
Mauri F, Galli G, Car R (1993) Orbital formulation for electronic-structure calculations with linear system-size scaling. Phys Rev B 47:9973-9976
-
(1993)
Phys Rev B
, vol.47
, pp. 9973-9976
-
-
Mauri, F.1
Galli, G.2
Car, R.3
-
203
-
-
35949007371
-
Density-matrix electronic-structure method with linear system-size scaling
-
Li X-P, Nunes RW, Vanderbilt D (1993) Density-matrix electronic-structure method with linear system-size scaling. Phys Rev B 47:10891-10894
-
(1993)
Phys Rev B
, vol.47
, pp. 10891-10894
-
-
Li, X.-P.1
Nunes, R.W.2
Vanderbilt, D.3
-
204
-
-
0000442769
-
Dual-space approach for density-functional calculations of two- and three-dimensional crystals using Gaussian basis functions
-
Chen X, Langlois J-M, Goddard WA (1995) Dual-space approach for density-functional calculations of two- and three-dimensional crystals using Gaussian basis functions. Phys Rev B 52:2348-2361
-
(1995)
Phys Rev B
, vol.52
, pp. 2348-2361
-
-
Chen, X.1
Langlois, J.-M.2
Goddard, W.A.3
-
205
-
-
0001351072
-
Self-consistent first-principles technique with linear scaling
-
Hernandez E, Gillan MJ (1995) Self-consistent first-principles technique with linear scaling. Phys Rev B 51:10157-10160
-
(1995)
Phys Rev B
, vol.51
, pp. 10157-10160
-
-
Hernandez, E.1
Gillan, M.J.2
-
206
-
-
2842614806
-
Linear-scaling density-functional-theory technique: The density-matrix approach
-
Hernandez E, Gillan MJ, Goringe CM (1996) Linear-scaling density-functional-theory technique: the density-matrix approach. Phys Rev B 53:7147-7157
-
(1996)
Phys Rev B
, vol.53
, pp. 7147-7157
-
-
Hernandez, E.1
Gillan, M.J.2
Goringe, C.M.3
-
208
-
-
0037649244
-
Efficient dipole iteration in polarizable charged systems using the cell multipole method and application to polarizable water
-
Kutteh R, Nicholas JB (1995) Efficient dipole iteration in polarizable charged systems using the cell multipole method and application to polarizable water. Comput Phys Commun 86: 227-235
-
(1995)
Comput Phys Commun
, vol.86
, pp. 227-235
-
-
Kutteh, R.1
Nicholas, J.B.2
-
209
-
-
0001027297
-
Fast assembly of the Coulomb matrix: A quantum chemical tree code
-
Challacombe M, Schwegler E, Almlof J (1996) Fast assembly of the Coulomb matrix: a quantum chemical tree code. J Chem Phys 104:4685-4698
-
(1996)
J Chem Phys
, vol.104
, pp. 4685-4698
-
-
Challacombe, M.1
Schwegler, E.2
Almlof, J.3
-
210
-
-
0345986014
-
Linear scaling computation of the Hartree-Fock exchange matrix
-
Schwegler E, Challacombe M (1996) Linear scaling computation of the Hartree-Fock exchange matrix. J Chem Phys 105:2726-2734
-
(1996)
J Chem Phys
, vol.105
, pp. 2726-2734
-
-
Schwegler, E.1
Challacombe, M.2
-
212
-
-
0346498124
-
Low-order scaling local electron correlation methods. I. Linear scaling local MP2
-
Schutz M, Hetzer G, Werner H-J (1999) Low-order scaling local electron correlation methods. I. Linear scaling local MP2. J Chem Phys 111:5691-5705
-
(1999)
J Chem Phys
, vol.111
, pp. 5691-5705
-
-
Schutz, M.1
Hetzer, G.2
Werner, H.-J.3
-
213
-
-
0000277432
-
Linear scaling second-order Moller-Plesset theory in the atomic orbital basis for large molecular systems
-
Ayala PY, Scuseria GE (1999) Linear scaling second-order Moller-Plesset theory in the atomic orbital basis for large molecular systems. J Chem Phys 110:3660-3671
-
(1999)
J Chem Phys
, vol.110
, pp. 3660-3671
-
-
Ayala, P.Y.1
Scuseria, G.E.2
-
214
-
-
0034510366
-
Low-order scaling local correlation methods II: Splitting the Coulomb operator in linear scaling local second-order M0ller-Plesset perturbation theory
-
Hetzer G, Schutz M, Stoll H, Werner H-J (2000) Low-order scaling local correlation methods II: splitting the Coulomb operator in linear scaling local second-order M0ller-Plesset perturbation theory. J Chem Phys 113:9443-9455
-
(2000)
J Chem Phys
, vol.113
, pp. 9443-9455
-
-
Hetzer, G.1
Schutz, M.2
Stoll, H.3
Werner, H.-J.4
-
215
-
-
0038137433
-
Fast linear scaling second-order M0ller-Plesset perturbation theory (MP2) using local and density fitting approximations
-
Werner H-J, Manby FR, Knowles PJ (2003) Fast linear scaling second-order M0ller-Plesset perturbation theory (MP2) using local and density fitting approximations. J Chem Phys 118:8149-8160
-
(2003)
J Chem Phys
, vol.118
, pp. 8149-8160
-
-
Werner, H.-J.1
Manby, F.R.2
Knowles, P.J.3
-
216
-
-
44949167562
-
Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO-MP2 theory
-
Doser B, Lambrecht DS, Ochsenfeld C (2008) Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO-MP2 theory. Phys Chem Chem Phys 10: 3335-3344
-
(2008)
Phys Chem Chem Phys
, vol.10
, pp. 3335-3344
-
-
Doser, B.1
Lambrecht, D.S.2
Ochsenfeld, C.3
-
217
-
-
0001177596
-
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
-
Roos BO, Taylor PR, Siegbahn PEM (1980) A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach. Chem Phys 48:157-173
-
(1980)
Chem Phys
, vol.48
, pp. 157-173
-
-
Roos, B.O.1
Taylor, P.R.2
Siegbahn, P.E.M.3
-
218
-
-
79961006504
-
How to select active space for multiconfi- gurational quantum chemistry?
-
Veryazov V, Malmqvist PA, Roos BO (2011) How to select active space for multiconfi- gurational quantum chemistry? Int J Quantum Chem 111:3329-3338
-
(2011)
Int J Quantum Chem
, vol.111
, pp. 3329-3338
-
-
Veryazov, V.1
Malmqvist, P.A.2
Roos, B.O.3
-
219
-
-
0013004607
-
Second-order perturbation theory with a CASSCF reference function
-
Andersson K, Malmqvist PA, Roos BO, Sadlej AJ, Wolinski K (1990) Second-order perturbation theory with a CASSCF reference function. J Phys Chem 94:5483-5488
-
(1990)
J Phys Chem
, vol.94
, pp. 5483-5488
-
-
Andersson, K.1
Malmqvist, P.A.2
Roos, B.O.3
Sadlej, A.J.4
Wolinski, K.5
-
220
-
-
0002327006
-
The history and evolution of configuration interaction
-
Shavitt I (1998) The history and evolution of configuration interaction. Mol Phys 94:3-17
-
(1998)
Mol Phys
, vol.94
, pp. 3-17
-
-
Shavitt, I.1
-
221
-
-
28544448728
-
Single-reference ab initio methods for the calculation of excited states of large molecules
-
Dreuw A, Head-Gordon M (2005) Single-reference ab initio methods for the calculation of excited states of large molecules. Chem Rev 105:4009-4037
-
(2005)
Chem Rev
, vol.105
, pp. 4009-4037
-
-
Dreuw, A.1
Head-gordon, M.2
-
222
-
-
45449099353
-
Linear scaling multireference singles and doubles configuration interaction
-
Chwee TS, Szilva AB, Lindh R, Carter EA (2008) Linear scaling multireference singles and doubles configuration interaction. J Chem Phys 128:224106 (9 pp)
-
(2008)
J Chem Phys
, Issue.9
, pp. 128
-
-
Chwee, T.S.1
Szilva, A.B.2
Lindh, R.3
Carter, E.A.4
-
223
-
-
77149141794
-
Cholesky decomposition within local multireference singles and doubles configuration interaction
-
Chwee TS, Carter EA (2010) Cholesky decomposition within local multireference singles and doubles configuration interaction. J Chem Phys 132:074104 (10 pp)
-
(2010)
J Chem Phys
, Issue.10
, pp. 132
-
-
Chwee, T.S.1
Carter, E.A.2
-
224
-
-
78651379148
-
Valence excited states in large molecules via local multireference singles and doubles configuration interaction
-
Chwee TS, Carter EA (2011) Valence excited states in large molecules via local multireference singles and doubles configuration interaction. J Chem Theory Comput 7: 103-111
-
(2011)
J Chem Theory Comput
, vol.7
, pp. 103-111
-
-
Chwee, T.S.1
Carter, E.A.2
-
225
-
-
36849099976
-
On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum-field theoretical methods
-
Cizek J (1966) On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum-field theoretical methods. J Chem Phys 45:4256-4266
-
(1966)
J Chem Phys
, vol.45
, pp. 4256-4266
-
-
Cizek, J.1
-
226
-
-
36448999950
-
The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
-
Stanton JF, Bartlett RJ (1993) The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties. J Chem Phys 98:7029-7039
-
(1993)
J Chem Phys
, vol.98
, pp. 7029-7039
-
-
Stanton, J.F.1
Bartlett, R.J.2
-
227
-
-
3743107459
-
Second-order many-body perturbation-theory calculations in extended systems
-
Sun J-Q, Bartlett RJ (1996) Second-order many-body perturbation-theory calculations in extended systems. J Chem Phys 104:8553-8565
-
(1996)
J Chem Phys
, vol.104
, pp. 8553-8565
-
-
Sun, J.-Q.1
Bartlett, R.J.2
-
228
-
-
0001262965
-
Correlated prediction of the photoelectron spectrum of polyethylene: Explanation of XPS and UPS measurements
-
Sun J-Q, Bartlett RJ (1996) Correlated prediction of the photoelectron spectrum of polyethylene: explanation of XPS and UPS measurements. Phys Rev Lett 77:3669-3672
-
(1996)
Phys Rev Lett
, vol.77
, pp. 3669-3672
-
-
Sun, J.-Q.1
Bartlett, R.J.2
-
229
-
-
0000898614
-
Many-body perturbation theory for quasiparticle energies
-
Sun J-Q, Bartlett RJ (1997) Many-body perturbation theory for quasiparticle energies. J Chem Phys 107:5058-507
-
(1997)
J Chem Phys
, vol.107
, pp. 5058-5507
-
-
Sun, J.-Q.1
Bartlett, R.J.2
-
230
-
-
0000745341
-
Convergence behavior of many-body perturbation theory with lattice summations in polymers
-
Sun J-Q, Bartlett RJ (1998) Convergence behavior of many-body perturbation theory with lattice summations in polymers. Phys Rev Lett 80:349-352
-
(1998)
Phys Rev Lett
, vol.80
, pp. 349-352
-
-
Sun, J.-Q.1
Bartlett, R.J.2
-
231
-
-
0001534217
-
Highly accurate treatment of electron correlation in polymers: Coupled-cluster and many-body perturbation theories
-
Hirata S, Grabowski I, Tobita M, Bartlett RJ (2001) Highly accurate treatment of electron correlation in polymers: coupled-cluster and many-body perturbation theories. Chem Phys Lett 345:475-480
-
(2001)
Chem Phys Lett
, vol.345
, pp. 475-480
-
-
Hirata, S.1
Grabowski, I.2
Tobita, M.3
Bartlett, R.J.4
-
232
-
-
49249096257
-
Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications
-
Pisani C, Maschio L, Casassa S, Halo M, Schutz M, Usvyat D (2008) Periodic local MP2 method for the study of electronic correlation in crystals: theory and preliminary applications. J Comput Chem 29:2113-2124
-
(2008)
J Comput Chem
, vol.29
, pp. 2113-2124
-
-
Pisani, C.1
Maschio, L.2
Casassa, S.3
Halo, M.4
Schutz, M.5
Usvyat, D.6
-
233
-
-
67249119093
-
Second-order M0ller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set
-
Marsman M, Gruneis A, Paier J, Kresse G (2009) Second-order M0ller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set. J Chem Phys 130:184103 (10 pp)
-
(2009)
J Chem Phys
, Issue.10
, pp. 130
-
-
Marsman, M.1
Gruneis, A.2
Paier, J.3
Kresse, G.4
-
234
-
-
77956071264
-
Second-order M0ller-Plesset perturbation theory applied to extended systems. II. Structural and energetic properties
-
Gruneis A, Marsman M, Kresse G (2010) Second-order M0ller-Plesset perturbation theory applied to extended systems. II. Structural and energetic properties. J Chem Phys 133:074107 (11 pp)
-
(2010)
J Chem Phys
, Issue.11
, pp. 133
-
-
Gruneis, A.1
Marsman, M.2
Kresse, G.3
-
235
-
-
84863670728
-
Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems
-
Shepherd JJ, Gruneis A, Booth GH, Kresse G, Alavi A (2012) Convergence of many-body wave-function expansions using a plane-wave basis: from homogeneous electron gas to solid state systems. Phys Rev B 86:035111 (14 pp)
-
(2012)
Phys Rev B
, Issue.14
, pp. 86
-
-
Shepherd, J.J.1
Gruneis, A.2
Booth, G.H.3
Kresse, G.4
Alavi, A.5
-
237
-
-
36149007715
-
On the stability of certain heteropolar crystals
-
Evjen HM (1932) On the stability of certain heteropolar crystals. Phys Rev 39:675-687
-
(1932)
Phys Rev
, vol.39
, pp. 675-687
-
-
Evjen, H.M.1
-
238
-
-
65549125459
-
Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method
-
Burow AM, Sierka M, Dobler J, Sauer J (2009) Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method. J Chem Phys 130:174710 (11 pp)
-
(2009)
J Chem Phys
, Issue.11
, pp. 130
-
-
Burow, A.M.1
Sierka, M.2
Dobler, J.3
Sauer, J.4
-
240
-
-
20944444410
-
Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems
-
Sousa C, Casanovas J, Rubio J, Illas F (1993) Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems. J Comput Chem 14:680-684
-
(1993)
J Comput Chem
, vol.14
, pp. 680-684
-
-
Sousa, C.1
Casanovas, J.2
Rubio, J.3
Illas, F.4
-
241
-
-
11644266970
-
Electronic population analysis on LCAO-MO molecular wave functions. I
-
Mulliken RS (1955) Electronic population analysis on LCAO-MO molecular wave functions. I. J Chem Phys 23:1833-1840
-
(1955)
J Chem Phys
, vol.23
, pp. 1833-1840
-
-
Mulliken, R.S.1
-
242
-
-
4243333196
-
On the nonorthogonality problem
-
In: Lowdin P-O, Academic, New York
-
Lowdin P-O (1970) On the nonorthogonality problem. In: Lowdin P-O (ed) Adv Quantum Chem. Academic, New York, pp 185-199
-
(1970)
Adv Quantum Chem
, pp. 185-199
-
-
Lowdin, P.-O.1
-
243
-
-
0001553329
-
Bonded-atom fragments for describing molecular charge densities
-
Hirshfeld FL (1977) Bonded-atom fragments for describing molecular charge densities. Theor Chim Acta 44:129-138
-
(1977)
Theor Chim Acta
, vol.44
, pp. 129-138
-
-
Hirshfeld, F.L.1
-
245
-
-
33745753520
-
A fast and robust algorithm for Bader decomposition of charge density
-
Henkelman G, Arnaldsson A, JcSnsson H (2006) A fast and robust algorithm for Bader decomposition of charge density. Comput Mater Sci 36:354-360
-
(2006)
Comput Mater Sci
, vol.36
, pp. 354-360
-
-
Henkelman, G.1
Arnaldsson, A.2
Jcsnsson, H.3
-
247
-
-
65449183764
-
A grid-based Bader analysis algorithm without lattice bias
-
Tang W, Sanville E, Henkelman G (2009) A grid-based Bader analysis algorithm without lattice bias. J Phys Condens Matter 21:084204 (7 pp)
-
(2009)
J Phys Condens Matter
, Issue.7
, pp. 21
-
-
Tang, W.1
Sanville, E.2
Henkelman, G.3
-
248
-
-
0000789573
-
Molecular chemisorption on TiO2(110): A local point of view
-
Casarin M, Maccato C, Vittadini A (1998) Molecular chemisorption on TiO2(110): a local point of view. J Phys Chem B 102:10745-10752
-
(1998)
J Phys Chem B
, vol.102
, pp. 10745-10752
-
-
Casarin, M.1
Maccato, C.2
Vittadini, A.3
-
249
-
-
34247513546
-
Effect of surrounding point charges on the density functional calculations of NixOx clusters (x — 4—12)
-
Kadossov EB, Gaskell KJ, Langell MA (2007) Effect of surrounding point charges on the density functional calculations of NixOx clusters (x — 4—12). J Comput Chem 28:1240-1251
-
(2007)
J Comput Chem
, vol.28
, pp. 1240-1251
-
-
Kadossov, E.B.1
Gaskell, K.J.2
Langell, M.A.3
-
250
-
-
44049110422
-
CO bonding and vibrational modes on a perfect MgO(001) surface: LCGTO-LDF model cluster investigation
-
Neyman KM, Rosch N (1992) CO bonding and vibrational modes on a perfect MgO(001) surface: LCGTO-LDF model cluster investigation. Chem Phys 168:267-280
-
(1992)
Chem Phys
, vol.168
, pp. 267-280
-
-
Neyman, K.M.1
Rosch, N.2
-
251
-
-
0001391937
-
Density functional cluster description of ionic materials: Improved boundary conditions for MgO clusters with the help of cation model potentials
-
Yudanov IV, Nasluzov VA, Neyman KM, Rosch N (1997) Density functional cluster description of ionic materials: improved boundary conditions for MgO clusters with the help of cation model potentials. Int J Quantum Chem 65:975-986
-
(1997)
Int J Quantum Chem
, vol.65
, pp. 975-986
-
-
Yudanov, I.V.1
Nasluzov, V.A.2
Neyman, K.M.3
Rosch, N.4
-
252
-
-
0001518704
-
Theoretical study of a Cu+ ion impurity in a NaF host
-
Winter NW, Pitzer RM, Temple DK (1987) Theoretical study of a Cu+ ion impurity in a NaF host. J Chem Phys 86:3549-3556
-
(1987)
J Chem Phys
, vol.86
, pp. 3549-3556
-
-
Winter, N.W.1
Pitzer, R.M.2
Temple, D.K.3
-
253
-
-
83555163861
-
Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype
-
Kanan DK, Sharifzadeh S, Carter EA (2012) Quantum mechanical modeling of electronic excitations in metal oxides: magnesia as a prototype. Chem Phys Lett 519-520:18-24
-
(2012)
Chem Phys Lett
, vol.519-520
, pp. 18-24
-
-
Kanan, D.K.1
Sharifzadeh, S.2
Carter, E.A.3
-
254
-
-
36549103447
-
The ab initio model potential representation of the crystalline environment. Theoretical study of the local distortion on NaCl:Cu+
-
Barandiaran Z, Seijo L (1988) The ab initio model potential representation of the crystalline environment. Theoretical study of the local distortion on NaCl:Cu+. J Chem Phys 89: 5739-5746
-
(1988)
J Chem Phys
, vol.89
, pp. 5739-5746
-
-
Barandiaran, Z.1
Seijo, L.2
-
255
-
-
70449435292
-
Improved embedding ab initio model potentials for embedded cluster calculations
-
Pascual JL, Barros N, Barandiaran Z, Seijo L (2009) Improved embedding ab initio model potentials for embedded cluster calculations. J Phys Chem A 113:12454-12460
-
(2009)
J Phys Chem A
, vol.113
, pp. 12454-12460
-
-
Pascual, J.L.1
Barros, N.2
Barandiaran, Z.3
Seijo, L.4
-
256
-
-
0000294564
-
One-center trapping of the holes in alkali halide crystals
-
Shluger AL, Gale JD (1996) One-center trapping of the holes in alkali halide crystals. Phys Rev B 54:962-969
-
(1996)
Phys Rev B
, vol.54
, pp. 962-969
-
-
Shluger, A.L.1
Gale, J.D.2
-
257
-
-
0033904438
-
Relative energies of surface and defect states: Ab initio calculations for the MgO (001) surface
-
Sushko PV, Shluger AL, Catlow CRA (2000) Relative energies of surface and defect states: ab initio calculations for the MgO (001) surface. Surf Sci 450:153-170
-
(2000)
Surf Sci
, vol.450
, pp. 153-170
-
-
Sushko, P.V.1
Shluger, A.L.2
Catlow, C.R.A.3
-
258
-
-
0035505796
-
Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001)
-
Nasluzov VA, Rivanenkov VV, Gordienko AB, Neyman KM, Birkenheuer U, Rosch N (2001) Cluster embedding in an elastic polarizable environment: density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001). J Chem Phys 115:8157-8171
-
(2001)
J Chem Phys
, vol.115
, pp. 8157-8171
-
-
Nasluzov, V.A.1
Rivanenkov, V.V.2
Gordienko, A.B.3
Neyman, K.M.4
Birkenheuer, U.5
Rosch, N.6
-
259
-
-
0030543776
-
Electron correlation effects on the d-d excitations in NiO
-
De Graaf C, Broer R, Nieuwpoort WC (1996) Electron correlation effects on the d-d excitations in NiO. Chem Phys 208:35-43
-
(1996)
Chem Phys
, vol.208
, pp. 35-43
-
-
De Graaf, C.1
Broer, R.2
Nieuwpoort, W.C.3
-
260
-
-
84860457035
-
Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field
-
Domingo A, Rodnguez-Fortea A, Swart M, de Graaf C, Broer R (2012) Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field. Phys Rev B 85:155143 (15 pp)
-
(2012)
Phys Rev B
, Issue.15
, pp. 85
-
-
Domingo, A.1
Rodnguez-fortea, A.2
Swart, M.3
De Graaf, C.4
Broer, R.5
-
261
-
-
84986483831
-
Implementation of reaction field methods in quantum chemistry computer codes
-
De Vries AH, Van Duijnen PT, Juffer AH, Rullmann JAC, Dijkman JP, Merenga H, Thole BT (1995) Implementation of reaction field methods in quantum chemistry computer codes. J Comput Chem 16:37-55
-
(1995)
J Comput Chem
, vol.16
, pp. 37-55
-
-
De Vries, A.H.1
Van Duijnen, P.T.2
Juffer, A.H.3
Rullmann, J.A.C.4
Dijkman, J.P.5
Merenga, H.6
Thole, B.T.7
-
262
-
-
80054893028
-
Optical excitations in Hematite (a-Fe2O3) via embedded cluster models: A CASPT2 study
-
Liao P, Carter EA (2011) Optical excitations in Hematite (a-Fe2O3) via embedded cluster models: a CASPT2 study. J Phys Chem C 115:20795-20805
-
(2011)
J Phys Chem C
, vol.115
, pp. 20795-20805
-
-
Liao, P.1
Carter, E.A.2
-
263
-
-
0018442770
-
The electrical, optical and photoconducting properties of Fe2—xCrxO3 (0 < x > 0.47)
-
Merchant P, Collins R, Kershaw R, Dwight K, Wold A (1979) The electrical, optical and photoconducting properties of Fe2—xCrxO3 (0 < x > 0.47). J Solid State Chem 27:307-315
-
(1979)
J Solid State Chem
, vol.27
, pp. 307-315
-
-
Merchant, P.1
Collins, R.2
Kershaw, R.3
Dwight, K.4
Wold, A.5
-
264
-
-
0001676450
-
Midinfrared spectrum of undoped cuprates: D-d transitions studied by ab initio methods
-
De Graaf C, Broer R (2000) Midinfrared spectrum of undoped cuprates: d-d transitions studied by ab initio methods. Phys Rev B 62:702-709
-
(2000)
Phys Rev B
, vol.62
, pp. 702-709
-
-
De Graaf, C.1
Broer, R.2
-
265
-
-
84880145506
-
Optical excitations in MnO and MnO:ZnO via embedded CASPT2 theory and their implications for solar energy conversion
-
Kanan DK, Carter EA (2013) Optical excitations in MnO and MnO:ZnO via embedded CASPT2 theory and their implications for solar energy conversion. J Phys Chem C 117: 13816-13826
-
(2013)
J Phys Chem C
, vol.117
, pp. 13816-13826
-
-
Kanan, D.K.1
Carter, E.A.2
-
266
-
-
78649717932
-
Structural, electronic, and spectroscopic effects of Ga codoping on Ce-doped yttrium aluminum garnet: First-principles study
-
Munoz-Garcia AB, Seijo L (2010) Structural, electronic, and spectroscopic effects of Ga codoping on Ce-doped yttrium aluminum garnet: first-principles study. Phys Rev B 82: 184118 (10 pp)
-
(2010)
Phys Rev B
, Issue.10
, pp. 82
-
-
Munoz-garcia, A.B.1
Seijo, L.2
-
267
-
-
77957573205
-
Structural effects and 4f-5d transition shifts induced by La codoping in Ce-doped yttrium aluminum garnet: First-principles study
-
Munoz-Garcia AB, Pascual JL, Barandiaran Z, Seijo L (2010) Structural effects and 4f-5d transition shifts induced by La codoping in Ce-doped yttrium aluminum garnet: first-principles study. Phys Rev B 82:064114 (8 pp)
-
(2010)
Phys Rev B
, Issue.8
, pp. 82
-
-
Munoz-garcia, A.B.1
Pascual, J.L.2
Barandiaran, Z.3
Seijo, L.4
-
268
-
-
0033521825
-
Theoretical study of local electronic transitions in the NiO(100) surface
-
Geleijns M, de Graaf C, Broer R, Nieuwpoort WC (1999) Theoretical study of local electronic transitions in the NiO(100) surface. Surf Sci 421:106-115
-
(1999)
Surf Sci
, vol.421
, pp. 106-115
-
-
Geleijns, M.1
De Graaf, C.2
Broer, R.3
Nieuwpoort, W.C.4
-
269
-
-
24144453621
-
Ab initio cluster calculations for the absorption energies of F and F+ centers in bulk ZnO
-
Fink K (2005) Ab initio cluster calculations for the absorption energies of F and F+ centers in bulk ZnO. Phys Chem Chem Phys 7:2999-3004
-
(2005)
Phys Chem Chem Phys
, vol.7
, pp. 2999-3004
-
-
Fink, K.1
-
270
-
-
0001541582
-
A multi-configuration reference CEPA method based on pair natural orbitals
-
Fink R, Staemmler V (1993) A multi-configuration reference CEPA method based on pair natural orbitals. Theor Chim Acta 87:129-145
-
(1993)
Theor Chim Acta
, vol.87
, pp. 129-145
-
-
Fink, R.1
Staemmler, V.2
-
271
-
-
33751540334
-
Ni 3s-hole states in NiO by non-orthogonal configuration interaction
-
Hozoi L, de Vries AH, Broer R, de Graaf C, Bagus PS (2006) Ni 3s-hole states in NiO by non-orthogonal configuration interaction. Chem Phys 331:178-185
-
(2006)
Chem Phys
, vol.331
, pp. 178-185
-
-
Hozoi, L.1
De Vries, A.H.2
Broer, R.3
De Graaf, C.4
Bagus, P.S.5
-
272
-
-
33645766287
-
Effects of covalency on the p-shell photoemission of transition metals: MnO
-
Bagus PS, Ilton ES (2006) Effects of covalency on the p-shell photoemission of transition metals: MnO. Phys Rev B 73:155110 (14 pp)
-
(2006)
Phys Rev B
, Issue.14
, pp. 73
-
-
Bagus, P.S.1
Ilton, E.S.2
-
273
-
-
0002881172
-
Chemisorption theory in the Hartree-Fock approximation
-
Grimley TB, Pisani C (1974) Chemisorption theory in the Hartree-Fock approximation. J Phys C Solid State Phys 7:2831-2848
-
(1974)
J Phys C Solid State Phys
, vol.7
, pp. 2831-2848
-
-
Grimley, T.B.1
Pisani, C.2
-
274
-
-
84918176624
-
Hydrogen chemisorption by the spin-density functional formalism. I
-
Gunnarsson O, Hjelmberg H (1975) Hydrogen chemisorption by the spin-density functional formalism. I. Phys Scr 11:97-103
-
(1975)
Phys Scr
, vol.11
, pp. 97-103
-
-
Gunnarsson, O.1
Hjelmberg, H.2
-
275
-
-
25044468782
-
Calculation of geometries and chemisorption energies of adatoms on simple metals
-
Gunnarsson O, Hjelmberg H, Lundqvist BI (1977) Calculation of geometries and chemisorption energies of adatoms on simple metals. Surf Sci 63:348-357
-
(1977)
Surf Sci
, vol.63
, pp. 348-357
-
-
Gunnarsson, O.1
Hjelmberg, H.2
Lundqvist, B.I.3
-
276
-
-
0000261807
-
Approach to the embedding problem in chemisorption in a self-consistent- field-molecular-orbital formalism
-
Pisani C (1978) Approach to the embedding problem in chemisorption in a self-consistent- field-molecular-orbital formalism. Phys Rev B 17:3143-3153
-
(1978)
Phys Rev B
, vol.17
, pp. 3143-3153
-
-
Pisani, C.1
-
277
-
-
0001113251
-
Moderately-large-embedded-cluster approach to the study of local defects in solids. Vacancy and substitutional impurities in graphite
-
Pisani C, Dovesi R, Carosso P (1979) Moderately-large-embedded-cluster approach to the study of local defects in solids. Vacancy and substitutional impurities in graphite. Phys Rev B 20:5345-5357
-
(1979)
Phys Rev B
, vol.20
, pp. 5345-5357
-
-
Pisani, C.1
Dovesi, R.2
Carosso, P.3
-
278
-
-
0020717421
-
Comparison of different approaches to the study of local defects in crystals. I. Theoretical considerations and computational schemes
-
Pisani C, Dovesi R, Ugliengo P (1983) Comparison of different approaches to the study of local defects in crystals. I. Theoretical considerations and computational schemes. Phys Stat Sol B 116:249-259
-
(1983)
Phys Stat Sol B
, vol.116
, pp. 249-259
-
-
Pisani, C.1
Dovesi, R.2
Ugliengo, P.3
-
279
-
-
36549099679
-
Ab initio Hartree-Fock perturbed- cluster treatment of local defects in crystals
-
Pisani C, Dovesi R, Nada R, Kantorovich LN (1990) Ab initio Hartree-Fock perturbed- cluster treatment of local defects in crystals. J Chem Phys 92:7448-7460
-
(1990)
J Chem Phys
, vol.92
, pp. 7448-7460
-
-
Pisani, C.1
Dovesi, R.2
Nada, R.3
Kantorovich, L.N.4
-
281
-
-
0026171650
-
M^ca F, Wachutka G, Barzel G
-
Scheffler M, Droste C, Fleszar A, M^ca F, Wachutka G, Barzel G (1991) A self-consistent surface-Green-function (SSGF) method. Phys B Condens Matter 172:143-153
-
(1991)
A self-consistent surface-Green-function (SSGF) method. Phys B Condens Matter
, vol.172
, pp. 143-153
-
-
Scheffler, M.1
Droste, C.2
Fleszar, A.3
-
282
-
-
0001682606
-
Chemisorption theory for metallic surfaces: Electron localization and the description of surface interactions
-
Whitten JL, Pakkanen TA (1980) Chemisorption theory for metallic surfaces: electron localization and the description of surface interactions. Phys Rev B 21:4357-4367
-
(1980)
Phys Rev B
, vol.21
, pp. 4357-4367
-
-
Whitten, J.L.1
Pakkanen, T.A.2
-
283
-
-
0001622741
-
Chemisorption theory for metallic surfaces: Convergence of surface localized orbitals for Ti(0001) clusters
-
Whitten JL (1981) Chemisorption theory for metallic surfaces: convergence of surface localized orbitals for Ti(0001) clusters. Phys Rev B 24:1810-1817
-
(1981)
Phys Rev B
, vol.24
, pp. 1810-1817
-
-
Whitten, J.L.1
-
284
-
-
0010505803
-
Theoretical studies of surface reactions: Embedded cluster theory
-
Whitten JL (1993) Theoretical studies of surface reactions: embedded cluster theory. Chem Phys 177:387-397
-
(1993)
Chem Phys
, vol.177
, pp. 387-397
-
-
Whitten, J.L.1
-
285
-
-
19544386620
-
Comparison of localization procedures for applications in crystal embedding
-
Danyliv O, Kantorovich L (2004) Comparison of localization procedures for applications in crystal embedding. Phys Rev B 70:075113 (12 pp)
-
(2004)
Phys Rev B
, Issue.12
, pp. 70
-
-
Danyliv, O.1
Kantorovich, L.2
-
286
-
-
0011407476
-
Some recent advances in density matrix theory
-
McWeeny R (1960) Some recent advances in density matrix theory. Rev Mod Phys 32: 335-369
-
(1960)
Rev Mod Phys
, vol.32
, pp. 335-369
-
-
Mc Weeny, R.1
-
287
-
-
0000610770
-
Theory of separability of many-electron systems
-
Huzinaga S, Cantu AA (1971) Theory of separability of many-electron systems. J Chem Phys 55:5543-5549
-
(1971)
J Chem Phys
, vol.55
, pp. 5543-5549
-
-
Huzinaga, S.1
Cantu, A.A.2
-
288
-
-
33747853161
-
A simplified method for the computation of correlation effects on the band structure of semiconductors
-
Birkenheuer U, Fulde P, Stoll H (2006) A simplified method for the computation of correlation effects on the band structure of semiconductors. Theor Chem Accounts 116:398-403
-
(2006)
Theor Chem Accounts
, vol.116
, pp. 398-403
-
-
Birkenheuer, U.1
Fulde, P.2
Stoll, H.3
-
289
-
-
34547910000
-
Ab initio wave function- based methods for excited states in solids: Correlation corrections to the band structure of ionic oxides
-
Hozoi L, Birkenheuer U, Fulde P, Mitrushchenkov A, Stoll H (2007) Ab initio wave function- based methods for excited states in solids: correlation corrections to the band structure of ionic oxides. Phys Rev B 76:085109 (10 pp)
-
(2007)
Phys Rev B
, Issue.10
, pp. 76
-
-
Hozoi, L.1
Birkenheuer, U.2
Fulde, P.3
Mitrushchenkov, A.4
Stoll, H.5
-
290
-
-
34047262363
-
Self-consistently determined properties of solids without band-structure calculations
-
Cortona P (1991) Self-consistently determined properties of solids without band-structure calculations. Phys Rev B 44:8454-8458
-
(1991)
Phys Rev B
, vol.44
, pp. 8454-8458
-
-
Cortona, P.1
-
291
-
-
33750447832
-
Frozen density functional approach for ab initio calculations of solvated molecules
-
Wesolowski TA, Warshel A (1993) Frozen density functional approach for ab initio calculations of solvated molecules. J Phys Chem 97:8050-8053
-
(1993)
J Phys Chem
, vol.97
, pp. 8050-8053
-
-
Wesolowski, T.A.1
Warshel, A.2
-
292
-
-
0000025761
-
Accurate ab initio energetics of extended systems via explicit correlation embedded in a density functional environment
-
Govind N, Wang YA, da Silva AJR, Carter EA (1998) Accurate ab initio energetics of extended systems via explicit correlation embedded in a density functional environment. Chem Phys Lett 295:129-134
-
(1998)
Chem Phys Lett
, vol.295
, pp. 129-134
-
-
Govind, N.1
Wang, Y.A.2
Da Silva, A.J.R.3
Carter, E.A.4
-
293
-
-
0000257605
-
Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems
-
Govind N, Wang YA, Carter EA (1999) Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems. J Chem Phys 110:7677-7688
-
(1999)
J Chem Phys
, vol.110
, pp. 7677-7688
-
-
Govind, N.1
Wang, Y.A.2
Carter, E.A.3
-
294
-
-
0035948044
-
Prediction of electronic excited states of adsorbates on metal surfaces from first principles
-
Kluner T, Govind N, Wang YA, Carter EA (2001) Prediction of electronic excited states of adsorbates on metal surfaces from first principles. Phys Rev Lett 86:5954-5957
-
(2001)
Phys Rev Lett
, vol.86
, pp. 5954-5957
-
-
Kluner, T.1
Govind, N.2
Wang, Y.A.3
Carter, E.A.4
-
295
-
-
0036143738
-
Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states
-
Kluner T, Govind N, Wang YA, Carter EA (2002) Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: ground and excited states. J Chem Phys 116:42-54
-
(2002)
J Chem Phys
, vol.116
, pp. 42-54
-
-
Kluner, T.1
Govind, N.2
Wang, Y.A.3
Carter, E.A.4
-
297
-
-
33748354708
-
Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter
-
Huang P, Carter EA (2006) Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter. J Chem Phys 125:084102 (14 pp)
-
(2006)
J Chem Phys
, Issue.14
, pp. 125
-
-
Huang, P.1
Carter, E.A.2
-
298
-
-
61349156847
-
All-electron embedded correlated wavefunction theory for condensed matter electronic structure
-
Sharifzadeh S, Huang P, Carter EA (2009) All-electron embedded correlated wavefunction theory for condensed matter electronic structure. Chem Phys Lett 470:347-352
-
(2009)
Chem Phys Lett
, vol.470
, pp. 347-352
-
-
Sharifzadeh, S.1
Huang, P.2
Carter, E.A.3
-
299
-
-
84937022828
-
The calculation of atomic fields
-
Thomas LH (1927) The calculation of atomic fields. Math Proc Camb Philos Soc 23:542-548
-
(1927)
Math Proc Camb Philos Soc
, vol.23
, pp. 542-548
-
-
Thomas, L.H.1
-
300
-
-
33846238566
-
Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die Theorie des periodischen Systems der Elemente
-
Fermi E (1928) Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die Theorie des periodischen Systems der Elemente. Z Fur Phys 48:73-79
-
(1928)
Z Fur Phys
, vol.48
, pp. 73-79
-
-
Fermi, E.1
-
301
-
-
22744447543
-
Zur Theorie der Kernmassen
-
Von Weizsacker CF (1935) Zur Theorie der Kernmassen. Z Fur Phys 96:431-458
-
(1935)
Z Fur Phys
, vol.96
, pp. 431-458
-
-
Von Weizsacker, C.F.1
-
302
-
-
0001689864
-
Kinetic-energy functional of the electron density
-
Wang L-W, Teter MP (1992) Kinetic-energy functional of the electron density. Phys Rev B 45:13196-13220
-
(1992)
Phys Rev B
, vol.45
, pp. 13196-13220
-
-
Wang, L.-W.1
Teter, M.P.2
-
304
-
-
0001549358
-
Orbital-free kinetic-energy density functionals with a density-dependent kernel
-
Wang YA, Govind N, Carter EA (1999) Orbital-free kinetic-energy density functionals with a density-dependent kernel. Phys Rev B 60:16350-16358
-
(1999)
Phys Rev B
, vol.60
, pp. 16350-16358
-
-
Wang, Y.A.1
Govind, N.2
Carter, E.A.3
-
305
-
-
77956333950
-
Exact nonadditive kinetic potentials for embedded density functional theory
-
Goodpaster JD, Ananth N, Manby FR, Miller TF (2010) Exact nonadditive kinetic potentials for embedded density functional theory. J Chem Phys 133:084103-084110
-
(2010)
J Chem Phys
, pp. 133
-
-
Goodpaster, J.D.1
Ananth, N.2
Manby, F.R.3
Miller, T.F.4
-
306
-
-
79955690584
-
Embedded density functional theory for covalently bonded and strongly interacting subsystems
-
Goodpaster JD, Barnes TA, Miller TF (2011) Embedded density functional theory for covalently bonded and strongly interacting subsystems. J Chem Phys 134:164108-164109
-
(2011)
J Chem Phys
, pp. 134
-
-
Goodpaster, J.D.1
Barnes, T.A.2
Miller, T.F.3
-
307
-
-
0018605084
-
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem
-
Levy M (1979) Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem. Proc Natl Acad Sci 76:6062-6065
-
(1979)
Proc Natl Acad Sci
, vol.76
, pp. 6062-6065
-
-
Levy, M.1
-
308
-
-
0001098675
-
Quantities Ts[n] and Tc[n] in density-functional theory
-
Zhao Q, Parr RG (1992) Quantities Ts[n] and Tc[n] in density-functional theory. Phys Rev 46: 2337-2343
-
(1992)
Phys Rev
, vol.46
, pp. 2337-2343
-
-
Zhao, Q.1
Parr, R.G.2
-
309
-
-
36449000538
-
Constrained-search method to determine electronic wave functions from electronic densities
-
Zhao Q, Parr RG (1993) Constrained-search method to determine electronic wave functions from electronic densities. J Chem Phys 98:543-548
-
(1993)
J Chem Phys
, vol.98
, pp. 543-548
-
-
Zhao, Q.1
Parr, R.G.2
-
310
-
-
0000630930
-
From electron densities to Kohn-Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies
-
Zhao Q, Morrison RC, Parr RG (1994) From electron densities to Kohn-Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies. Phys Rev 50:2138-2142
-
(1994)
Phys Rev
, vol.50
, pp. 2138-2142
-
-
Zhao, Q.1
Morrison, R.C.2
Parr, R.G.3
-
311
-
-
0034669020
-
Kinetic energy functionals from the Kohn-Sham potential
-
King RA, Handy NC (2000) Kinetic energy functionals from the Kohn-Sham potential. Phys Chem Chem Phys 2:5049-5056
-
(2000)
Phys Chem Chem Phys
, vol.2
, pp. 5049-5056
-
-
King, R.A.1
Handy, N.C.2
-
312
-
-
77952392442
-
Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
-
Fux S, Jacob CR, Neugebauer J, Visscher L, Reiher M (2010) Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds. J Chem Phys 132:164101 (18 pp)
-
(2010)
J Chem Phys
, Issue.18
, pp. 132
-
-
Fux, S.1
Jacob, C.R.2
Neugebauer, J.3
Visscher, L.4
Reiher, M.5
-
313
-
-
0037425937
-
A direct optimization method for calculating density functionals and exchange-correlation potentials from electron densities
-
Wu Q, Yang W (2003) A direct optimization method for calculating density functionals and exchange-correlation potentials from electron densities. J Chem Phys 118:2498-2509
-
(2003)
J Chem Phys
, vol.118
, pp. 2498-2509
-
-
Wu, Q.1
Yang, W.2
-
314
-
-
56349122041
-
An inversion technique for the calculation of embedding potentials
-
Roncero O, de Lara-Castells MP, Villarreal P, Flores F, Ortega J, Paniagua M, Aguado A (2008) An inversion technique for the calculation of embedding potentials. J Chem Phys 129: 184104 (12 pp)
-
(2008)
J Chem Phys
, Issue.12
, pp. 129
-
-
Roncero, O.1
De Lara-Castells, M.P.2
Villarreal, P.3
Flores, F.4
Ortega, J.5
Paniagua, M.6
Aguado, A.7
-
315
-
-
73449088765
-
A density-division embedding potential inversion technique
-
Roncero O, Zanchet A, Villarreal P, Aguado A (2009) A density-division embedding potential inversion technique. J Chem Phys 131:234110 (7 pp)
-
(2009)
J Chem Phys
, Issue.7
, pp. 131
-
-
Roncero, O.1
Zanchet, A.2
Villarreal, P.3
Aguado, A.4
-
316
-
-
79955460609
-
Quantum mechanical embedding theory based on a unique embedding potential
-
Huang C, Pavone M, Carter EA (2011) Quantum mechanical embedding theory based on a unique embedding potential. J Chem Phys 134:154110 (11 pp)
-
(2011)
J Chem Phys
, Issue.11
, pp. 134
-
-
Huang, C.1
Pavone, M.2
Carter, E.A.3
-
317
-
-
2942707619
-
Revisiting N-continuous density-functional theory: Chemical reactivity and “atoms” in “molecules”
-
Cohen MH, Wasserman A (2003) Revisiting N-continuous density-functional theory: chemical reactivity and “atoms” in “molecules”. Isr J Chem 43:219-227
-
(2003)
Isr J Chem
, vol.43
, pp. 219-227
-
-
Cohen, M.H.1
Wasserman, A.2
-
318
-
-
33845906874
-
On hardness and electronegativity equalization in chemical reactivity theory
-
Cohen MH, Wasserman A (2006) On hardness and electronegativity equalization in chemical reactivity theory. J Stat Phys 125:1121-1139
-
(2006)
J Stat Phys
, vol.125
, pp. 1121-1139
-
-
Cohen, M.H.1
Wasserman, A.2
-
319
-
-
34047215484
-
On the foundations of chemical reactivity theory
-
Cohen MH, Wasserman A (2007) On the foundations of chemical reactivity theory. J Phys Chem A 111:2229-2242
-
(2007)
J Phys Chem A
, vol.111
, pp. 2229-2242
-
-
Cohen, M.H.1
Wasserman, A.2
-
322
-
-
81855180861
-
Potential-functional embedding theory for molecules and materials
-
Huang C, Carter EA (2011) Potential-functional embedding theory for molecules and materials. J Chem Phys 135:194104 (17 pp)
-
(2011)
J Chem Phys
, Issue.17
, pp. 135
-
-
Huang, C.1
Carter, E.A.2
-
323
-
-
84865073561
-
A simple, exact density-functional- theory embedding scheme
-
Manby FR, Stella M, Goodpaster JD, Miller TF (2012) A simple, exact density-functional- theory embedding scheme. J Chem Theory Comput 8:2564-2568
-
(2012)
J Chem Theory Comput
, vol.8
, pp. 2564-2568
-
-
Manby, F.R.1
Stella, M.2
Goodpaster, J.D.3
Miller, T.F.4
-
324
-
-
84555218366
-
Molecular binding energies from partition density functional theory
-
Nafziger J, Wu Q, Wasserman A (2011) Molecular binding energies from partition density functional theory. J Chem Phys 135:234101 (6 pp)
-
(2011)
J Chem Phys
, Issue.6
, pp. 135
-
-
Nafziger, J.1
Wu, Q.2
Wasserman, A.3
-
325
-
-
33745799041
-
Local electronic structure around a single Kondo impurity
-
Huang P, Carter EA (2006) Local electronic structure around a single Kondo impurity. Nano Lett 6:1146-1150
-
(2006)
Nano Lett
, vol.6
, pp. 1146-1150
-
-
Huang, P.1
Carter, E.A.2
-
326
-
-
61349182274
-
Ab initio explanation of tunneling line shapes for the Kondo impurity state
-
Huang P, Carter EA (2008) Ab initio explanation of tunneling line shapes for the Kondo impurity state. Nano Lett 8:1265-1269
-
(2008)
Nano Lett
, vol.8
, pp. 1265-1269
-
-
Huang, P.1
Carter, E.A.2
-
327
-
-
72049100411
-
Origin of tunneling lineshape trends for Kondo states of Co adatoms on coinage metal surfaces
-
Sharifzadeh S, Huang P, Carter EA (2009) Origin of tunneling lineshape trends for Kondo states of Co adatoms on coinage metal surfaces. J Phys Condens Matter 21:355501 (8 pp)
-
(2009)
J Phys Condens Matter
, Issue.8
, pp. 21
-
-
Sharifzadeh, S.1
Huang, P.2
Carter, E.A.3
-
328
-
-
84869020076
-
Origin of the energy barrier to chemical reactions of O2 on Al(111): Evidence for charge transfer, not spin selection
-
Libisch F, Huang C, Liao P, Pavone M, Carter EA (2012) Origin of the energy barrier to chemical reactions of O2 on Al(111): evidence for charge transfer, not spin selection. Phys Rev Lett 109:198303 (5 pp)
-
(2012)
Phys Rev Lett
, Issue.5
, pp. 109
-
-
Libisch, F.1
Huang, C.2
Liao, P.3
Pavone, M.4
Carter, E.A.5
-
329
-
-
84872110990
-
Hot electrons do the impossible: Plasmon-induced dissociation of H2 on Au
-
Mukherjee S, Libisch F, Large N, Neumann O, Brown LV, Cheng J, Lassiter JB, Carter EA, Nordlander P, Halas NJ (2013) Hot electrons do the impossible: plasmon-induced dissociation of H2 on Au. Nano Lett 13:240-247
-
(2013)
Nano Lett
, vol.13
, pp. 240-247
-
-
Mukherjee, S.1
Libisch, F.2
Large, N.3
Neumann, O.4
Brown, L.V.5
Cheng, J.6
Lassiter, J.B.7
Carter, E.A.8
Nordlander, P.9
Halas, N.J.10
-
330
-
-
36049060214
-
Electronic spectrum and ultraviolet optical properties of crystalline MgO
-
Roessler DM, Walker WC (1967) Electronic spectrum and ultraviolet optical properties of crystalline MgO. Phys Rev 159:733-738
-
(1967)
Phys Rev
, vol.159
, pp. 733-738
-
-
Roessler, D.M.1
Walker, W.C.2
-
331
-
-
84956276027
-
Temperature dependence of the electronic structure of oxides: MgO, MgAl2O4 and Al2O3
-
Bortz ML, French RH, Jones DJ, Kasowski RV, Ohuchi FS (1990) Temperature dependence of the electronic structure of oxides: MgO, MgAl2O4 and Al2O3. Phys Scr 41:537-541
-
(1990)
Phys Scr
, vol.41
, pp. 537-541
-
-
Bortz, M.L.1
French, R.H.2
Jones, D.J.3
Kasowski, R.V.4
Ohuchi, F.S.5
-
332
-
-
0001276449
-
Optical absorption of insulators and the electron-hole interaction: An ab initio calculation
-
Benedict LX, Shirley EL, Bohn RB (1998) Optical absorption of insulators and the electron-hole interaction: an ab initio calculation. Phys Rev Lett 80:4514-4517
-
(1998)
Phys Rev Lett
, vol.80
, pp. 4514-4517
-
-
Benedict, L.X.1
Shirley, E.L.2
Bohn, R.B.3
-
334
-
-
84857705515
-
Ab initio determination of Cu 3d orbital energies in layered copper oxides
-
Hozoi L, Siurakshina L, Fulde P, van den Brink J (2011) Ab initio determination of Cu 3d orbital energies in layered copper oxides. Sci Rep 1:65. doi:10.1038/srep00065
-
(2011)
Sci Rep
, vol.1
, pp. 65
-
-
Hozoi, L.1
Siurakshina, L.2
Fulde, P.3
Van Den Brink, J.4
|