-
3
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136(3B):B864–B871. doi:10.1103/PhysRev.136.B864
-
(1964)
Phys Rev
, vol.136
, Issue.3B
, pp. B864-B871
-
-
Hohenberg, P.1
Kohn, W.2
-
5
-
-
84990669494
-
Density functionals for coulomb systems
-
Lieb EH (1983) Density functionals for coulomb systems. Int J Quant Chem 24(3):243–277. doi:10.1002/qua.560240302
-
(1983)
Int J Quant Chem
, vol.24
, Issue.3
, pp. 243-277
-
-
Lieb, E.H.1
-
6
-
-
0035535380
-
Phonons and related crystal properties from density-functional perturbation theory
-
Baroni S, de Gironcoli S, Dal Corso A (2001) Phonons and related crystal properties from density-functional perturbation theory. Rev Mod Phys 73:515–562. doi:10.1103/ RevModPhys.73.515
-
(2001)
Rev Mod Phys
, vol.73
, pp. 515-562
-
-
Baroni, S.1
De Gironcoli, S.2
Dal Corso, A.3
-
7
-
-
11944256577
-
Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients
-
Payne MC, Arias TA, Joannopoulos JD (1992) Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev Mod Phys 64 (4):1045–1097. doi:10.1103/RevModPhys.64.1045
-
(1992)
Rev Mod Phys
, vol.64
, Issue.4
, pp. 1045-1097
-
-
Payne, M.C.1
Arias, T.A.2
Joannopoulos, J.D.3
-
8
-
-
0001132752
-
Density-functional theory for fractional particle number: Derivative discontinuities of the energy
-
Perdew JP, Levy M, Balduz JL (1982) Density-functional theory for fractional particle number: derivative discontinuities of the energy. Phys Rev Lett 49(23):1691–1694. doi:10.1103/PhysRevLett.49.1691
-
(1982)
Phys Rev Lett
, vol.49
, Issue.23
, pp. 1691-1694
-
-
Perdew, J.P.1
Levy, M.2
Balduz, J.L.3
-
9
-
-
0036470325
-
Interpretation of the Kohn Shamorbital energies as approximate vertical ionization potentials
-
Chong DP, Gritsenko OV, Baerends EJ (2002) Interpretation of the Kohn Shamorbital energies as approximate vertical ionization potentials. J Chem Phys 116(5):1760. doi:10.1063/ 1.1430255
-
(2002)
J Chem Phys
, vol.116
, Issue.5
, pp. 1760
-
-
Chong, D.P.1
Gritsenko, O.V.2
Baerends, E.J.3
-
10
-
-
0001180749
-
Generalization of the optimized-effective-potential model to include electron correlation - a variational derivation of the Sham–Schluter equation for the exact exchangecorrelation potential
-
Casida M (1995) Generalization of the optimized-effective-potential model to include electron correlation - a variational derivation of the Sham–Schluter equation for the exact exchangecorrelation potential. Phys Rev A 51(3):2005–2013
-
(1995)
Phys Rev A
, vol.51
, Issue.3
, pp. 2005-2013
-
-
Casida, M.1
-
11
-
-
84859895842
-
Progress in time-dependent density-functional theory
-
Casida M, Huix-Rotllant M (2012) Progress in time-dependent density-functional theory. Annu Rev Phys Chem 63(1):287–323. doi:10.1146/annurev-physchem-032511-143803
-
(2012)
Annu Rev Phys Chem
, vol.63
, Issue.1
, pp. 287-323
-
-
Casida, M.1
Huix-rotllant, M.2
-
12
-
-
0012597289
-
Density-functional theory for time-dependent systems
-
Runge E, Gross EKU (1984) Density-functional theory for time-dependent systems. Phys Rev Lett 52(12):997–1000. doi:10.1103/PhysRevLett.52.997
-
(1984)
Phys Rev Lett
, vol.52
, Issue.12
, pp. 997-1000
-
-
Runge, E.1
Gross, E.K.U.2
-
13
-
-
0036057017
-
Electronic excitations: Density-functional versus many-body greens-function approaches
-
Onida G, Reining L, Rubio A (2002) Electronic excitations: density-functional versus many-body greens-function approaches. Rev Mod Phys 74(2):601–659. doi:10.1103/RevModPhys.74.601
-
(2002)
Rev Mod Phys
, vol.74
, Issue.2
, pp. 601-659
-
-
Onida, G.1
Reining, L.2
Rubio, A.3
-
14
-
-
0042881198
-
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
-
Dreuw A, Weisman JL, Head-Gordon M (2003) Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange. J Chem Phys 119(6):2943. doi:10.1063/1.1590951
-
(2003)
J Chem Phys
, vol.119
, Issue.6
, pp. 2943
-
-
Dreuw, A.1
Weisman, J.L.2
Head-gordon, M.3
-
15
-
-
84867801013
-
Role of electronic localization in the phosphorescence of iridium sensitizing dyes
-
Himmetoglu B, Marchenko A, Dabo I, Cococcioni M (2012) Role of electronic localization in the phosphorescence of iridium sensitizing dyes. J Chem Phys 137(15):154309. doi:10.1063/1.4757286
-
(2012)
J Chem Phys
, vol.137
, Issue.15
, pp. 154309
-
-
Himmetoglu, B.1
Marchenko, A.2
Dabo, I.3
Cococcioni, M.4
-
16
-
-
23344452814
-
Undoing static correlation: Long-range charge transfer in time-dependent density-functional theory
-
Maitra NT (2005) Undoing static correlation: long-range charge transfer in time-dependent density-functional theory. J Chem Phys 122(23):234104. doi:10.1063/1.1924599
-
(2005)
J Chem Phys
, vol.122
, Issue.23
, pp. 234104
-
-
Maitra, N.T.1
-
17
-
-
0942279182
-
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn Sham theory
-
Tozer DJ (2003) Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn Sham theory. J Chem Phys 119(24):12697. doi:10.1063/ 1.1633756
-
(2003)
J Chem Phys
, vol.119
, Issue.24
, pp. 12697
-
-
Tozer, D.J.1
-
18
-
-
19644397290
-
All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
-
Faleev S, van Schilfgaarde M, Kotani T (2004) All-electron self-consistent GW approximation: application to Si, MnO, and NiO. Phys Rev Lett 93(12):126406. doi:10.1103/Phys RevLett.93.126406
-
(2004)
Phys Rev Lett
, vol.93
, Issue.12
, pp. 126406
-
-
Faleev, S.1
Van Schilfgaarde, M.2
Kotani, T.3
-
19
-
-
33748908357
-
Self-energy operators and exchange-correlation potentials in semiconductors
-
Godby R, Schlüter M, Sham L (1988) Self-energy operators and exchange-correlation potentials in semiconductors. Phys Rev B 37(17):10159–10175. doi:10.1103/PhysRevB.37. 10159
-
(1988)
Phys Rev B
, vol.37
, Issue.17
, pp. 10159-10175
-
-
Godby, R.1
Schlüter, M.2
Sham, L.3
-
20
-
-
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(3A):A796–A823. doi:10.1103/Phys Rev.139.A796
-
(1965)
Phys Rev
, vol.139
, Issue.3A
, pp. A796-A823
-
-
Hedin, L.1
-
21
-
-
25544479230
-
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
-
Hybertsen M, Louie S (1986) Electron correlation in semiconductors and insulators: band gaps and quasiparticle energies. Phys Rev B 34(8):5390–5413. doi:10.1103/PhysRevB.34. 5390
-
(1986)
Phys Rev B
, vol.34
, Issue.8
, pp. 5390-5413
-
-
Hybertsen, M.1
Louie, S.2
-
22
-
-
33744818476
-
Quasiparticle self-consistentGWtheory
-
van Schilfgaarde M, Kotani T, Faleev S (2006) Quasiparticle self-consistentGWtheory. Phys Rev Lett 96(22):226402. doi:10.1103/PhysRevLett.96.226402
-
(2006)
Phys Rev Lett
, vol.96
, Issue.22
, pp. 226402
-
-
Van Schilfgaarde, M.1
Kotani, T.2
Faleev, S.3
-
23
-
-
0001677421
-
Quasiparticle band structures of six II-VI compounds: ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe
-
Zakharov O, Rubio A, Blase X, Cohen M, Louie S (1994) Quasiparticle band structures of six II-VI compounds: ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe. Phys Rev B 50(15): 10780–10787. doi:10.1103/PhysRevB.50.10780
-
(1994)
Phys Rev B
, vol.50
, Issue.15
, pp. 10780-10787
-
-
Zakharov, O.1
Rubio, A.2
Blase, X.3
Cohen, M.4
Louie, S.5
-
24
-
-
0000035906
-
Ab initio calculation of the quasiparticle spectrum and excitonic effects in Li2O
-
Albrecht S, Onida G, Reining L (1997) Ab initio calculation of the quasiparticle spectrum and excitonic effects in Li2O. Phys Rev B 55(16):10278–10281. doi:10.1103/PhysRevB.55.10278
-
(1997)
Phys Rev B
, vol.55
, Issue.16
, pp. 10278-10281
-
-
Albrecht, S.1
Onida, G.2
Reining, L.3
-
25
-
-
0032070791
-
Ab initio calculation of excitonic effects in the optical spectra of semiconductors
-
Albrecht S, Reining L, Del Sole R, Onida G (1998) Ab initio calculation of excitonic effects in the optical spectra of semiconductors. Phys Rev Lett 80(20):4510–4513. doi:10.1103/PhysRevLett.80.4510
-
(1998)
Phys Rev Lett
, vol.80
, Issue.20
, pp. 4510-4513
-
-
Albrecht, S.1
Reining, L.2
Del Sole, R.3
Onida, G.4
-
26
-
-
11744322252
-
Excitonic effects and the optical absorption spectrum of hydrogenated Si clusters
-
Rohlfing M, Louie S (1998) Excitonic effects and the optical absorption spectrum of hydrogenated Si clusters. Phys Rev Lett 80(15):3320–3323. doi:10.1103/PhysRevLett.80.3320
-
(1998)
Phys Rev Lett
, vol.80
, Issue.15
, pp. 3320-3323
-
-
Rohlfing, M.1
Louie, S.2
-
27
-
-
0038218135
-
Ab initio calculation of the electronic and optical properties of solid pentacene
-
Tiago M, Northrup J, Louie S (2003) Ab initio calculation of the electronic and optical properties of solid pentacene. Phys Rev B 67(11):115212. doi:10.1103/PhysRevB.67.115212
-
(2003)
Phys Rev B 67(11)
-
-
Tiago, M.1
Northrup, J.2
Louie, S.3
-
28
-
-
36749121004
-
Elementary properties of an energy functional of the first-order reduced density matrix
-
Donnelly RA, Parr RG (1978) Elementary properties of an energy functional of the first-order reduced density matrix. J Chem Phys 69(10):4431. doi:10.1063/1.436433
-
(1978)
J Chem Phys
, vol.69
, Issue.10
, pp. 4431
-
-
Donnelly, R.A.1
Parr, R.G.2
-
29
-
-
0000630643
-
Hohenberg–Kohn theorem for nonlocal external potentials
-
Gilbert T (1975) Hohenberg–Kohn theorem for nonlocal external potentials. Phys Rev B 12(6):2111–2120. doi:10.1103/PhysRevB.12.2111
-
(1975)
Phys Rev B
, vol.12
, Issue.6
, pp. 2111-2120
-
-
Gilbert, T.1
-
30
-
-
77953305727
-
Discontinuities of the chemical potential in reduced density matrix functional theory
-
Lathiotakis NN, Sharma S, Helbig N, Dewhurst JK, Marques MAL, Eich F, Baldsiefen T, Zacarias A, Gross EKU (2010) Discontinuities of the chemical potential in reduced density matrix functional theory. Z Phys Chem 224(3–4):467–480. doi:10.1524/zpch.2010.6118
-
(2010)
Z Phys Chem
, vol.224
, Issue.3-4
, pp. 467-480
-
-
Lathiotakis, N.N.1
Sharma, S.2
Helbig, N.3
Dewhurst, J.K.4
Marques, M.A.L.5
Eich, F.6
Baldsiefen, T.7
Zacarias, A.8
Gross, E.K.U.9
-
31
-
-
84875025936
-
Spectral density and metalinsulator phase transition in Mott insulators within reduced density matrix functional theory
-
Sharma S, Dewhurst JK, Shallcross S, Gross EKU (2013) Spectral density and metalinsulator phase transition in Mott insulators within reduced density matrix functional theory. Phys Rev Lett 110(11):116403. doi:10.1103/PhysRevLett.110.116403
-
(2013)
Phys Rev Lett
, vol.110
, Issue.11
, pp. 116403
-
-
Sharma, S.1
Dewhurst, J.K.2
Shallcross, S.3
Gross, E.K.U.4
-
32
-
-
84860123425
-
Perspective on density functional theory
-
Burke K (2012) Perspective on density functional theory. J Chem Phys 136(15):150901. doi:10.1063/1.4704546
-
(2012)
J Chem Phys
, vol.136
, Issue.15
, pp. 150901
-
-
Burke, K.1
-
33
-
-
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(2):1372. doi:10.1063/1.464304
-
(1993)
J Chem Phys
, vol.98
, Issue.2
, pp. 1372
-
-
Becke, A.D.1
-
34
-
-
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(23):2932. doi:10.1039/b617919c
-
(2007)
Phys Chem Chem Phys
, vol.9
, Issue.23
, pp. 2932
-
-
Livshits, E.1
Baer, R.2
-
35
-
-
38049123534
-
Orbital-dependent density functional: Theory and applications
-
Kümmel S, Kronik L (2008) Orbital-dependent density functional: theory and applications. Rev Mod Phys 80(1):3–60. doi:10.1103/RevModPhys.80.3
-
(2008)
Rev Mod Phys
, vol.80
, Issue.1
, pp. 3-60
-
-
Kümmel, S.1
Kronik, L.2
-
36
-
-
73449105349
-
Tuned range-separated hybrids in density functional theory
-
Baer R, Livshits E, Salzner U (2010) Tuned range-separated hybrids in density functional theory. Annu Rev Phys Chem 61(1):85–109. doi:10.1146/annurev.physchem.012809.103321
-
(2010)
Annu Rev Phys Chem
, vol.61
, Issue.1
, pp. 85-109
-
-
Baer, R.1
Livshits, E.2
Salzner, U.3
-
37
-
-
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(7):075144. doi:10.1103/PhysRevB.84.075144
-
(2011)
Phys Rev B
, vol.84
, Issue.7
, pp. 075144
-
-
Refaely-abramson, S.1
Baer, R.2
Kronik, L.3
-
39
-
-
15444366598
-
Linear response approach to the calculation of the effective interaction parameters in the lda + u method
-
Cococcioni M, Gironcoli SD (2005) Linear response approach to the calculation of the effective interaction parameters in the lda + u method. Phys Rev B 71(3):035105. doi:10.1103/PhysRevB.71.035105
-
(2005)
Phys Rev B
, vol.71
, Issue.3
, pp. 035105
-
-
Cococcioni, M.1
Gironcoli, S.D.2
-
40
-
-
33748334301
-
Density functional theory in transitionmetal chemistry: A self-consistent Hubbard U approach
-
Kulik H, Cococcioni M, Scherlis D, Marzari N (2006) Density functional theory in transitionmetal chemistry: a self-consistent Hubbard U approach. Phys Rev Lett 97(10):103001. doi:10.1103/PhysRevLett.97.103001
-
(2006)
Phys Rev Lett
, vol.97
, Issue.10
, pp. 103001
-
-
Kulik, H.1
Cococcioni, M.2
Scherlis, D.3
Marzari, N.4
-
41
-
-
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(4A):A1133–A1138. doi:10.1103/PhysRev.140.A1133
-
(1965)
Phys Rev
, vol.140
, Issue.4A
, pp. A1133-A1138
-
-
Kohn, W.1
Sham, L.J.2
-
42
-
-
0000058492
-
Proof that ∂E/∂ni=εi in density-functional theory
-
Janak J (1978) Proof that ∂E/∂ni=εi in density-functional theory. Phys Rev B 18(12): 7165–7168. doi:10.1103/PhysRevB.18.7165
-
(1978)
Phys Rev B
, vol.18
, Issue.12
, pp. 7165-7168
-
-
Janak, J.1
-
43
-
-
0035933396
-
Self-consistent field algorithms for Kohn Sham models with fractional occupation numbers
-
Cancès E (2001) Self-consistent field algorithms for Kohn Sham models with fractional occupation numbers. J Chem Phys 114(24):10616. doi:10.1063/1.1373430
-
(2001)
J Chem Phys
, vol.114
, Issue.24
, pp. 10616
-
-
Cancès, E.1
-
44
-
-
0000256223
-
Ensemble density-functional theory for ab initio molecular dynamics of metals and finite-temperature insulators
-
Marzari N, Vanderbilt D, Payne M (1997) Ensemble density-functional theory for ab initio molecular dynamics of metals and finite-temperature insulators. Phys Rev Lett 79(7): 1337–1340. doi:10.1103/PhysRevLett.79.1337
-
(1997)
Phys Rev Lett
, vol.79
, Issue.7
, pp. 1337-1340
-
-
Marzari, N.1
Vanderbilt, D.2
Payne, M.3
-
45
-
-
0033690777
-
Can we outperform the DIIS approach for electronic structure calculations?
-
Cancès E, Le Bris C (2000) Can we outperform the DIIS approach for electronic structure calculations? Int J Quant Chem 79(2):8290
-
(2000)
Int J Quant Chem
, vol.79
, Issue.2
, pp. 8290
-
-
Cancès, E.1
Le Bris, C.2
-
46
-
-
0000486590
-
Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory
-
Yang W, Zhang Y, Ayers PW (2000) Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory. Phys Rev Lett 84(22):5172
-
(2000)
Phys Rev Lett
, vol.84
, Issue.22
, pp. 5172
-
-
Yang, W.1
Zhang, Y.2
Ayers, P.W.3
-
47
-
-
33751571076
-
Many-electron self-interaction error in approximate density functionals
-
Mori-Sánchez P, Cohen A, Yang W (2006) Many-electron self-interaction error in approximate density functionals. J Chem Phys 125:201102
-
(2006)
J Chem Phys
, vol.125
, pp. 201102
-
-
Mori-sánchez, P.1
Cohen, A.2
Yang, W.3
-
48
-
-
70350391614
-
GW approximation of the many-body problem and changes in the particle number
-
Bruneval F (2009) GW approximation of the many-body problem and changes in the particle number. Phys Rev Lett 103(17):176403. doi:10.1103/PhysRevLett.103.176403
-
(2009)
Phys Rev Lett
, vol.103
, Issue.17
, pp. 176403
-
-
Bruneval, F.1
-
49
-
-
49449097052
-
Insights into current limitations of density functional theory
-
Cohen AJ, Mori-Sanchez P, Yang W (2008) Insights into current limitations of density functional theory. Science 321(5890):792–794. doi:10.1126/science.1158722
-
(2008)
Science
, vol.321
, Issue.5890
, pp. 792-794
-
-
Cohen, A.J.1
Mori-sanchez, P.2
Yang, W.3
-
50
-
-
41949121296
-
Localization and delocalization errors in density functional theory and implications for band-gap prediction
-
Mori-Sánchez P, Cohen A, Yang W (2008) Localization and delocalization errors in density functional theory and implications for band-gap prediction. Phys Rev Lett 100(14):146401. doi:10.1103/PhysRevLett.100.146401
-
(2008)
Phys Rev Lett
, vol.100
, Issue.14
, pp. 146401
-
-
Mori-sánchez, P.1
Cohen, A.2
Yang, W.3
-
51
-
-
33751571076
-
Many-electron self-interaction error in approximate density functionals
-
Mori-Sánchez P, Cohen AJ, Yang W (2006) Many-electron self-interaction error in approximate density functionals. J Chem Phys 125(20):201102. doi:10.1063/1.2403848
-
(2006)
J Chem Phys 125(20)
-
-
Mori-sánchez, P.1
Cohen, A.J.2
Yang, W.3
-
52
-
-
33845342553
-
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
-
Ruzsinszky A, Perdew JP, Csonka GI, Vydrov OA, Scuseria GE (2006) Spurious fractional charge on dissociated atoms: pervasive and resilient self-interaction error of common density functionals. J Chem Phys 125(19):194112. doi:10.1063/1.2387954
-
(2006)
J Chem Phys
, vol.125
, Issue.19
, pp. 194112
-
-
Ruzsinszky, A.1
Perdew, J.P.2
Csonka, G.I.3
Vydrov, O.A.4
Scuseria, G.E.5
-
54
-
-
26844502005
-
Fermi–Amaldi model for exchange-correlation: Atomic excitation energies from orbital energy differences
-
Ayers PW, Morrison RC, Parr RG (2005) Fermi–Amaldi model for exchange-correlation: atomic excitation energies from orbital energy differences. Mol Phys 103(15–16):2061–2072. doi:10.1080/00268970500130183
-
(2005)
Mol Phys
, vol.103
, Issue.15-16
, pp. 2061-2072
-
-
Ayers, P.W.1
Morrison, R.C.2
Parr, R.G.3
-
55
-
-
68049084513
-
Size-consistency, self-interaction correction, and derivative discontinuity in density functional theory
-
Elsevier, San Diego, California
-
Perdew J (1990) Size-consistency, self-interaction correction, and derivative discontinuity in density functional theory. In: Advances in quantum chemistry, vol 21. Elsevier, San Diego, California. pp 113–134
-
(1990)
Advances in quantum chemistry
, vol.21
, pp. 113-134
-
-
Perdew, J.1
-
56
-
-
79951544542
-
Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes
-
Kowalczyk T, Yost SR, Voorhis TV (2011) Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes. J Chem Phys 134(5):054128. doi:10.1063/1.3530801
-
(2011)
J Chem Phys
, vol.134
, Issue.5
, pp. 054128
-
-
Kowalczyk, T.1
Yost, S.R.2
Voorhis, T.V.3
-
57
-
-
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(3):035105. doi:10.1103/PhysRevB.71.035105
-
(2005)
Phys Rev B
, vol.71
, Issue.3
, pp. 035105
-
-
Cococcioni, M.1
De Gironcoli, S.2
-
58
-
-
84862907865
-
Challenges for density functional theory
-
Cohen AJ, Mori-Sánchez P, Yang W (2012) Challenges for density functional theory. Chem Rev 112(1):289–320. doi:10.1021/cr200107z
-
(2012)
Chem Rev
, vol.112
, Issue.1
, pp. 289-320
-
-
Cohen, A.J.1
Mori-sánchez, P.2
Yang, W.3
-
59
-
-
80052378200
-
The Harvard clean energy project: Large-scale computational screening and design of organic photovoltaics on the world community grid
-
Hachmann J, Olivares-Amaya R, Atahan-Evrenk S, Amador-Bedolla C, Sanchez-Carrera RS, Gold-Parker A, Vogt L, Brockway AM, Aspuru-Guzik A (2011) The Harvard clean energy project: large-scale computational screening and design of organic photovoltaics on the world community grid. J Phys Chem Lett 2(17):2241–2251. doi:10.1021/jz200866s
-
(2011)
J Phys Chem Lett
, vol.2
, Issue.17
, pp. 2241-2251
-
-
Hachmann, J.1
Olivares-amaya, R.2
Atahan-evrenk, S.3
Amador-bedolla, C.4
Sanchez-carrera, R.S.5
Gold-parker, A.6
Vogt, L.7
Brockway, A.M.8
Aspuru-guzik, A.9
-
60
-
-
77955742376
-
Generalized Koopmans density functional calculations reveal the deep acceptor state of NO in ZnO
-
Lany S, Zunger A (2010) Generalized Koopmans density functional calculations reveal the deep acceptor state of NO in ZnO. Phys Rev B 81(20):205209. doi:10.1103/PhysRevB. 81.205209
-
(2010)
Phys Rev B
, vol.81
, Issue.20
, pp. 205209
-
-
Lany, S.1
Zunger, A.2
-
61
-
-
73449099651
-
Koopmans springs to life
-
Salzner U, Baer R (2009) Koopmans springs to life. J Chem Phys 131(23):231101. doi:10.1063/1.3269030
-
(2009)
J Chem Phys
, vol.131
, Issue.23
, pp. 231101
-
-
Salzner, U.1
Baer, R.2
-
62
-
-
84870912216
-
Donor and acceptor levels of organic photovoltaic compounds from first principles
-
Dabo I, Ferretti A, Park CH, Poilvert N, Li Y, Cococcioni M, Marzari N (2013) Donor and acceptor levels of organic photovoltaic compounds from first principles. Phys Chem Chem Phys 15:685. doi:10.1039/c2cp43491a
-
(2013)
Phys Chem Chem Phys
, vol.15
, pp. 685
-
-
Dabo, I.1
Ferretti, A.2
Park, C.H.3
Poilvert, N.4
Li, Y.5
Cococcioni, M.6
Marzari, N.7
-
63
-
-
77957698908
-
Koopmans condition for density-functional theory
-
Dabo I, Ferretti A, Poilvert N, Li Y, Marzari N, Cococcioni M (2010) Koopmans condition for density-functional theory. Phys Rev B 82(11):115121. doi:10.1103/PhysRevB.82.115121
-
(2010)
Phys Rev B
, vol.82
, Issue.11
, pp. 115121
-
-
Dabo, I.1
Ferretti, A.2
Poilvert, N.3
Li, Y.4
Marzari, N.5
Cococcioni, M.6
-
64
-
-
84875237836
-
Piecewise linearity of approximate density functionals revisited: Implications for frontier orbital energies
-
Kraisler E, Kronik L (2013) Piecewise linearity of approximate density functionals revisited: implications for frontier orbital energies. Phys Rev Lett 110(12):126403. doi:10.1103/ PhysRevLett.110.126403
-
(2013)
Phys Rev Lett
, vol.110
, Issue.12
, pp. 126403
-
-
Kraisler, E.1
Kronik, L.2
-
65
-
-
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(10):5048–5079. doi:10.1103/PhysRevB.23.5048
-
(1981)
Phys Rev B
, vol.23
, Issue.10
, pp. 5048-5079
-
-
Perdew, J.P.1
Zunger, A.2
-
66
-
-
46749133907
-
Self-interaction correction and the optimized effective potential
-
Körzdörfer T, Kümmel S, Mundt M (2008) Self-interaction correction and the optimized effective potential. J Chem Phys 129(1):014110. doi:10.1063/1.2944272
-
(2008)
J Chem Phys
, vol.129
, Issue.1
, pp. 014110
-
-
Körzdörfer, T.1
Kümmel, S.2
Mundt, M.3
-
67
-
-
11944252202
-
Construction and application of an accurate local spinpolarized Kohn–Sham potential with integer discontinuity: Exchange-only theory
-
Krieger J, Li Y, Iafrate G (1992) Construction and application of an accurate local spinpolarized Kohn–Sham potential with integer discontinuity: exchange-only theory. Phys Rev A 45(1):101–126. doi:10.1103/PhysRevA.45.101
-
(1992)
Phys Rev A
, vol.45
, Issue.1
, pp. 101-126
-
-
Krieger, J.1
Li, Y.2
Iafrate, G.3
-
68
-
-
34547664726
-
Transforming nonlocality into a frequency dependence: a shortcut to spectroscopy
-
Gatti M, Olevano V, Reining L, Tokatly IV (2007) Transforming nonlocality into a frequency dependence: a shortcut to spectroscopy. Phys Rev Lett 99(5):057401
-
(2007)
Phys Rev Lett
, vol.99
, Issue.5
, pp. 057401
-
-
Gatti, M.1
Olevano, V.2
Reining, L.3
Tokatly, I.V.4
-
70
-
-
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(19):191109. doi:10.1063/1.2741248
-
(2007)
J Chem Phys
, vol.126
, Issue.19
, pp. 191109
-
-
Cohen, A.J.1
Mori-sanchez, P.2
Yang, W.3
-
71
-
-
36549104025
-
Local density Hartree–Fock theory of electronic states of molecules with self interaction correction
-
Pederson M, Heaton R, Lin C (1984) Local density Hartree–Fock theory of electronic states of molecules with self interaction correction. J Chem Phys 80:1972
-
(1984)
J Chem Phys
, vol.80
, pp. 1972
-
-
Pederson, M.1
Heaton, R.2
Lin, C.3
-
72
-
-
41749105969
-
Self-interaction correction with Wannier functions
-
Stengel M, Spaldin N (2008) Self-interaction correction with Wannier functions. Phys Rev B 77(15):155106
-
(2008)
Phys Rev B
, vol.77
, Issue.15
, pp. 155106
-
-
Stengel, M.1
Spaldin, N.2
-
73
-
-
4243690324
-
Maximally localized generalized Wannier functions for composite energy bands
-
Marzari N, Vanderbilt D (1997) Maximally localized generalized Wannier functions for composite energy bands. Phys Rev B 56(20):12847–12865
-
(1997)
Phys Rev B
, vol.56
, Issue.20
, pp. 12847-12865
-
-
Marzari, N.1
Vanderbilt, D.2
-
74
-
-
36149009855
-
The structure of electronic excitation levels in insulation crystals
-
Wannier GH (1937) The structure of electronic excitation levels in insulation crystals. Phys Rev 52:191–197
-
(1937)
Phys Rev
, vol.52
, pp. 191-197
-
-
Wannier, G.H.1
-
75
-
-
60849108314
-
On the exact treatment of time-dependent self-interaction correction
-
Messud J, Dinh P, Reinhard PG, Suraud E (2009) On the exact treatment of time-dependent self-interaction correction. Ann Phys 324:955–976
-
(2009)
Ann Phys
, vol.324
, pp. 955-976
-
-
Messud, J.1
Dinh, P.2
Reinhard, P.G.3
Suraud, E.4
-
76
-
-
34247352888
-
Tests of functionals for systems with fractional electron number
-
Vydrov O, Scuseria G, Perdew J (2007) Tests of functionals for systems with fractional electron number. J Chem Phys 126:154109
-
(2007)
J Chem Phys
, vol.126
, pp. 154109
-
-
Vydrov, O.1
Scuseria, G.2
Perdew, J.3
-
77
-
-
79952519547
-
On the relation between orbital-localization and self-interaction errors in the density functional theory treatment of organic semiconductors
-
Körzdörfer T (2011) On the relation between orbital-localization and self-interaction errors in the density functional theory treatment of organic semiconductors. J Chem Phys 134:094111
-
(2011)
J Chem Phys
, vol.134
, pp. 094111
-
-
Körzdörfer, T.1
-
78
-
-
78149310664
-
Efficient band gap prediction for solids
-
Chan M, Ceder G (2010) Efficient band gap prediction for solids. Phys Rev Lett 105(19): 196403. doi:10.1103/PhysRevLett.105.196403
-
(2010)
Phys Rev Lett
, vol.105
, Issue.19
, pp. 196403
-
-
Chan, M.1
Ceder, G.2
-
79
-
-
70349568754
-
Quantum espresso: A modular and open-source software project for quantum simulations of materials
-
Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I, Corso AD, de Gironcoli S, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen AP, Smogunov A, Umari P, Wentzcovitch RM (2009) Quantum espresso: a modular and open-source software project for quantum simulations of materials. J Phys Condens Mat 21(39):395502
-
(2009)
J Phys Condens Mat
, vol.21
, Issue.39
, pp. 395502
-
-
Giannozzi, P.1
Baroni, S.2
Bonini, N.3
Calandra, M.4
Car, R.5
Cavazzoni, C.6
Ceresoli, D.7
Chiarotti, G.L.8
Cococcioni, M.9
Dabo, I.10
Corso, A.D.11
De Gironcoli, S.12
Fabris, S.13
Fratesi, G.14
Gebauer, R.15
Gerstmann, U.16
Gougoussis, C.17
Kokalj, A.18
Lazzeri, M.19
Martin-samos, L.20
Marzari, N.21
Mauri, F.22
Mazzarello, R.23
Paolini, S.24
Pasquarello, A.25
Paulatto, L.26
Sbraccia, C.27
Scandolo, S.28
Sclauzero, G.29
Seitsonen, A.P.30
Smogunov, A.31
Umari, P.32
Wentzcovitch, R.M.33
more..
-
80
-
-
80455129662
-
Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations
-
Li Y, Dabo I (2011) Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations. Phys Rev B 84(15):155127
-
(2011)
Phys Rev B
, vol.84
, Issue.15
, pp. 155127
-
-
Li, Y.1
Dabo, I.2
-
81
-
-
3343011193
-
Physical content of the exact Kohn–Sham orbital energies - band-gaps and derivative discontinuities
-
Perdew J, Levy M (1983) Physical content of the exact Kohn–Sham orbital energies - band-gaps and derivative discontinuities. Phys Rev Lett 51(20):1884–1887
-
(1983)
Phys Rev Lett
, vol.51
, Issue.20
, pp. 1884-1887
-
-
Perdew, J.1
Levy, M.2
-
82
-
-
0000812676
-
Comment on “significance of the highest occupied Kohn–Sham eigenvalue
-
Perdew J, Levy M (1997) Comment on “significance of the highest occupied Kohn–Sham eigenvalue”. Phys Rev B 56(24):16021–16028
-
(1997)
Phys Rev B
, vol.56
, Issue.24
, pp. 16021-16028
-
-
Perdew, J.1
Levy, M.2
-
83
-
-
79961082947
-
First-principles GW calculations for fullerenes, porphyrins, phthalocyanine, and other molecules of interest for organic photovoltaic applications
-
Blase X, Attaccalite C, Olevano V (2011) First-principles GW calculations for fullerenes, porphyrins, phthalocyanine, and other molecules of interest for organic photovoltaic applications. Phys Rev B 83(11):115103. doi:10.1103/PhysRevB.83.115103
-
(2011)
Phys Rev B
, vol.83
, Issue.11
, pp. 115103
-
-
Blase, X.1
Attaccalite, C.2
Olevano, V.3
-
84
-
-
50849113774
-
Neutral and charged excitations in carbon fullerenes from first-principles many-body theories
-
Tiago ML, Kent PRC, Hood RQ, Reboredo FA (2008) Neutral and charged excitations in carbon fullerenes from first-principles many-body theories. J Chem Phys 129(8):084311
-
(2008)
J Chem Phys
, vol.129
, Issue.8
, pp. 084311
-
-
Tiago, M.L.1
Kent, P.R.C.2
Hood, R.Q.3
Reboredo, F.A.4
-
85
-
-
80052071459
-
An O (N3) implementation of Hedin’s GW approximation for molecules
-
Foerster D, Koval P, Sánchez-Portal D (2011) An O (N3) implementation of Hedin’s GW approximation for molecules. J Chem Phys 135:074105
-
(2011)
J Chem Phys
, vol.135
, pp. 074105
-
-
Foerster, D.1
Koval, P.2
Sánchez-portal, D.3
-
88
-
-
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(2):601–659
-
(2002)
Rev Mod Phys
, vol.74
, Issue.2
, pp. 601-659
-
-
Onida, G.1
Reining, L.2
Rubio, A.3
-
89
-
-
84862190771
-
Ab initio complex band structure of conjugated polymers: Effects of hybrid density functional theory and GW schemes
-
Ferretti A, Mallia G, Martin-Samos L, Bussi G, Ruini A, Montanari B, Harrison N (2012) Ab initio complex band structure of conjugated polymers: effects of hybrid density functional theory and GW schemes. Phys Rev B 85(23):235105. doi:10.1103/PhysRevB.85.235105
-
(2012)
Phys Rev B
, vol.85
, Issue.23
, pp. 235105
-
-
Ferretti, A.1
Mallia, G.2
Martin-samos, L.3
Bussi, G.4
Ruini, A.5
Montanari, B.6
Harrison, N.7
-
90
-
-
0000109748
-
Assessment of gaussian-2 and density functional theories for the computation of enthalpies of formation
-
Curtiss L, Raghavachari K, Redfern P, Pople J (1997) Assessment of gaussian-2 and density functional theories for the computation of enthalpies of formation. J Chem Phys 106(3): 1063–1079
-
(1997)
J Chem Phys
, vol.106
, Issue.3
, pp. 1063-1079
-
-
Curtiss, L.1
Raghavachari, K.2
Redfern, P.3
Pople, J.4
-
92
-
-
34547648046
-
Electronic structure and excitations in oligoacenes from ab initio calculations
-
Kadantsev ES, Stott MJ, Rubio A (2006) Electronic structure and excitations in oligoacenes from ab initio calculations. J Chem Phys 124(13):134901
-
(2006)
J Chem Phys
, vol.124
, Issue.13
, pp. 134901
-
-
Kadantsev, E.S.1
Stott, M.J.2
Rubio, A.3
-
93
-
-
0343748394
-
Benzene adsorption on low-temperature silicon: A synchrotron-radiation photoemission study of valence and core states
-
Piancastelli M, Kelly M, Chang Y, McKinley J, Margaritondo G (1987) Benzene adsorption on low-temperature silicon: a synchrotron-radiation photoemission study of valence and core states. Phys Rev B 35(17):9218–9221. doi:10.1103/PhysRevB.35.9218
-
(1987)
Phys Rev B
, vol.35
, Issue.17
, pp. 9218-9221
-
-
Piancastelli, M.1
Kelly, M.2
Chang, Y.3
McKinley, J.4
Margaritondo, G.5
-
94
-
-
57549097607
-
Theoretical investigation of photoelectron spectra of furan, pyrrole, thiophene, and selenole
-
Trofimov AB, Zaitseva IL, Moskovskaya TE, Vitkovskaya NM (2008) Theoretical investigation of photoelectron spectra of furan, pyrrole, thiophene, and selenole. Chem Heterocycl Comp 44(9):1101–1112. doi:10.1007/s10593-008-0159-5
-
(2008)
Chem Heterocycl Comp
, vol.44
, Issue.9
, pp. 1101-1112
-
-
Trofimov, A.B.1
Zaitseva, I.L.2
Moskovskaya, T.E.3
Vitkovskaya, N.M.4
-
95
-
-
4043076618
-
Hole- and electronvibrational couplings in oligoacene crystals: Intramolecular contributions
-
Coropceanu V, Malagoli M, da Silva D, Gruhn N, Bill T, Bredas J (2002) Hole- and electronvibrational couplings in oligoacene crystals: intramolecular contributions. Phys Rev Lett 89 (27):275503. doi:10.1103/PhysRevLett.89.275503
-
(2002)
Phys Rev Lett
, vol.89
, Issue.27
, pp. 275503
-
-
Coropceanu, V.1
Malagoli, M.2
Da Silva, D.3
Gruhn, N.4
Bill, T.5
Bredas, J.6
-
96
-
-
84921781102
-
-
CRC handbook of chemistry and physics. CRC, Boca Raton
-
CRC (2009) CRC handbook of chemistry and physics. CRC, Boca Raton
-
(2009)
-
-
-
97
-
-
84921793010
-
-
NIST ASD Team (2013) NIST atomic spectra database
-
Kramida A, Ralchenko Y, Reader J, NIST ASD Team (2013) NIST atomic spectra database
-
-
-
Kramida, A.1
Ralchenko, Y.2
Reader, J.3
-
99
-
-
0001492781
-
Core-electron binding energies of the first thirty elements
-
Shirley D, Martin R, Kowalczyk S, McFeely F, Ley L (1977) Core-electron binding energies of the first thirty elements. Phys Rev B 15(2):544
-
(1977)
Phys Rev B
, vol.15
, Issue.2
, pp. 544
-
-
Shirley, D.1
Martin, R.2
Kowalczyk, S.3
McFeely, F.4
Ley, L.5
-
100
-
-
36749116121
-
Free atom core binding energies from X-ray photoelectron spectroscopy. II. Na, K, Rb, Cs, and Mg
-
Banna M, Wallbank B, Frost D, McDowell C, Perera J (1978) Free atom core binding energies from X-ray photoelectron spectroscopy. II. Na, K, Rb, Cs, and Mg. J Chem Phys 68:5459
-
(1978)
J Chem Phys
, vol.68
, pp. 5459
-
-
Banna, M.1
Wallbank, B.2
Frost, D.3
McDowell, C.4
Perera, J.5
-
101
-
-
36749112708
-
Atomic and ionic core binding energies of selected levels in the alkaline earths from X-ray photoelectron spectroscopy and Dirac–Fock calculations
-
Perera J, Frost D, McDowell C, Ewig C, Key R, Banna M (1982) Atomic and ionic core binding energies of selected levels in the alkaline earths from X-ray photoelectron spectroscopy and Dirac–Fock calculations. J Chem Phys 77:3308
-
(1982)
J Chem Phys
, vol.77
, pp. 3308
-
-
Perera, J.1
Frost, D.2
McDowell, C.3
Ewig, C.4
Key, R.5
Banna, M.6
-
102
-
-
0005665812
-
Gas-phase charge-transfer reactions and electron affinities of macrocyclic, anionic nickel complexes: Ni (salen), Ni (tetraphenylporphyrin), and derivatives
-
Chen H, Pan Y, Groh S, Hagan T, Ridge D (1991) Gas-phase charge-transfer reactions and electron affinities of macrocyclic, anionic nickel complexes: Ni (salen), Ni (tetraphenylporphyrin), and derivatives. J Am Chem Soc 113(7):2766–2767
-
(1991)
J Am Chem Soc
, vol.113
, Issue.7
, pp. 2766-2767
-
-
Chen, H.1
Pan, Y.2
Groh, S.3
Hagan, T.4
Ridge, D.5
-
103
-
-
0031581777
-
Photodetachment photoelectron spectroscopy of mass selected anions: Anthracene and the anthracene-H2O cluster
-
Schiedt J, Weinkauf R (1997) Photodetachment photoelectron spectroscopy of mass selected anions: anthracene and the anthracene-H2O cluster. Chem Phys Lett 266(1):201–205
-
(1997)
Chem Phys Lett
, vol.266
, Issue.1
, pp. 201-205
-
-
Schiedt, J.1
Weinkauf, R.2
-
104
-
-
0000837076
-
Electron affinities of some polycyclic aromatic hydrocarbons, obtained from electron-transfer equilibria
-
Crocker L, Wang T, Kebarle P (1993) Electron affinities of some polycyclic aromatic hydrocarbons, obtained from electron-transfer equilibria. J Am Chem Soc 115(17):7818–7822. doi:10.1021/ja00070a030
-
(1993)
J Am Chem Soc
, vol.115
, Issue.17
, pp. 7818-7822
-
-
Crocker, L.1
Wang, T.2
Kebarle, P.3
-
105
-
-
0034618555
-
Gas-phase production and photoelectron spectroscopy of the smallest fullerene, C-20
-
Prinzbach H, Weller A, Landenberger P, Wahl F, Worth J, Scott L, Gelmont M, Olevano D, von Issendorff B (2000) Gas-phase production and photoelectron spectroscopy of the smallest fullerene, C-20. Nature 407(6800):60–63
-
(2000)
Nature
, vol.407
, Issue.6800
, pp. 60-63
-
-
Prinzbach, H.1
Weller, A.2
Landenberger, P.3
Wahl, F.4
Worth, J.5
Scott, L.6
Gelmont, M.7
Olevano, D.8
Von Issendorff, B.9
-
106
-
-
0002891614
-
Ups of buckminsterfullerene and other large clusters of carbon
-
Yang S, Pettiette C, Conceicao J, Cheshnovsky O, Smalley R (1987) Ups of buckminsterfullerene and other large clusters of carbon. Chem Phys Lett 139(3):233–238
-
(1987)
Chem Phys Lett
, vol.139
, Issue.3
, pp. 233-238
-
-
Yang, S.1
Pettiette, C.2
Conceicao, J.3
Cheshnovsky, O.4
Smalley, R.5
-
107
-
-
0000367718
-
High resolution photoelectron spectroscopy of C60
-
Wang XB, Ding CF, Wang LS (1999) High resolution photoelectron spectroscopy of C60. J Chem Phys 110:8217–8220
-
(1999)
J Chem Phys
, vol.110
, pp. 8217-8220
-
-
Wang, X.B.1
Ding, C.F.2
Wang, L.S.3
-
108
-
-
33645768313
-
Direct experimental probe of the on-site coulomb repulsion in the doubly charged fullerene anion c702-
-
Wang XB, Woo HK, Huang X, Kappes M, Wang LS (2006) Direct experimental probe of the on-site coulomb repulsion in the doubly charged fullerene anion c702-. Phys Rev Lett 96(14):143002. doi:10.1103/PhysRevLett.96.143002
-
(2006)
Phys Rev Lett
, vol.96
, Issue.14
, pp. 143002
-
-
Wang, X.B.1
Woo, H.K.2
Huang, X.3
Kappes, M.4
Wang, L.S.5
-
110
-
-
0010213888
-
Generalized Koopmans theorem
-
Phillips J (1961) Generalized Koopmans theorem. Phys Rev 123(2):420
-
(1961)
Phys Rev
, vol.123
, Issue.2
, pp. 420
-
-
Phillips, J.1
|