-
1
-
-
84862907865
-
Challenges for density functional theory
-
10.1021/cr200107z
-
A. J. Cohen, P. Mori-Sanchez, and W. T. Yang, " Challenges for density functional theory," Chem. Rev. 112 (1), 289-320 (2012). 10.1021/cr200107z
-
(2012)
Chem. Rev.
, vol.112
, Issue.1
, pp. 289-320
-
-
Cohen, A.J.1
Mori-Sanchez, P.2
Yang, W.T.3
-
2
-
-
41549157663
-
Fractional charge perspective on the band gap in density-functional theory
-
10.1103/PhysRevB.77.115123
-
A. J. Cohen, P. Mori-Sanchez, and W. T. Yang, " Fractional charge perspective on the band gap in density-functional theory," Phys. Rev. B 77 (11), 115123 (2008). 10.1103/PhysRevB.77.115123
-
(2008)
Phys. Rev. B
, vol.77
, Issue.11
, pp. 115123
-
-
Cohen, A.J.1
Mori-Sanchez, P.2
Yang, W.T.3
-
3
-
-
59349094464
-
Is size-consistency possible with density functional approximations?
-
10.1016/j.chemphys.2008.10.023
-
A. Savin, " Is size-consistency possible with density functional approximations?," Chem. Phys. 356 (1-3), 91-97 (2009). 10.1016/j.chemphys. 2008.10.023
-
(2009)
Chem. Phys.
, vol.356
, Issue.1-3
, pp. 91-97
-
-
Savin, A.1
-
4
-
-
0001132752
-
Density-functional theory for fractional particle number - Derivative discontinuities of the energy
-
10.1103/PhysRevLett.49.1691
-
J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, " Density-functional theory for fractional particle number-derivative discontinuities of the energy," Phys. Rev. Lett. 49 (23), 1691-1694 (1982). 10.1103/PhysRevLett.49.1691
-
(1982)
Phys. Rev. Lett.
, vol.49
, Issue.23
, pp. 1691-1694
-
-
Perdew, J.P.1
Parr, R.G.2
Levy, M.3
Balduz, J.L.4
-
5
-
-
61349159958
-
Discontinuous nature of the exchange-correlation functional in strongly correlated systems
-
10.1103/PhysRevLett.102.066403
-
P. Mori-Sanchez, A. J. Cohen, and W. T. Yang, " Discontinuous nature of the exchange-correlation functional in strongly correlated systems," Phys. Rev. Lett. 102 (6), 066403 (2009). 10.1103/PhysRevLett.102.066403
-
(2009)
Phys. Rev. Lett.
, vol.102
, Issue.6
, pp. 066403
-
-
Mori-Sanchez, P.1
Cohen, A.J.2
Yang, W.T.3
-
6
-
-
49449097052
-
Insights into current limitations of density functional theory
-
10.1126/science.1158722
-
A. J. Cohen, P. Mori-Sanchez, and W. Yang, " Insights into current limitations of density functional theory," Science 321 (5890), 792-794 (2008). 10.1126/science.1158722
-
(2008)
Science
, vol.321
, Issue.5890
, pp. 792-794
-
-
Cohen, A.J.1
Mori-Sanchez, P.2
Yang, W.3
-
7
-
-
0001401905
-
Successful test of a seamless van der Waals density functional
-
10.1103/PhysRevLett.82.2123
-
J. F. Dobson and J. Wang, " Successful test of a seamless van der Waals density functional," Phys. Rev. Lett. 82, 2123-2126 (1999). 10.1103/PhysRevLett.82.2123
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 2123-2126
-
-
Dobson, J.F.1
Wang, J.2
-
8
-
-
0000010067
-
Electron correlation energies from scaled exchange-correlation kernels: Importance of spatial versus temporal nonlocality
-
10.1103/PhysRevB.61.13431
-
M. Lein, E. K. U. Gross, and J. P. Perdew, " Electron correlation energies from scaled exchange-correlation kernels: Importance of spatial versus temporal nonlocality," Phys. Rev. B 61, 13431-13437 (2000). 10.1103/PhysRevB.61.13431
-
(2000)
Phys. Rev. B
, vol.61
, pp. 13431-13437
-
-
Lein, M.1
Gross, E.K.U.2
Perdew, J.P.3
-
9
-
-
84871733329
-
A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals
-
10.1016/j.comptc.2012.09.030
-
P. A. Johnson, P. W. Ayers, P. A. Limacher, S. De Baerdemacker, D. Van Neck, and P. Bultinck, " A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals," Comput. Theor. Chem. 1003, 101 (2013). 10.1016/j.comptc.2012.09. 030
-
(2013)
Comput. Theor. Chem.
, vol.1003
, pp. 101
-
-
Johnson, P.A.1
Ayers, P.W.2
Limacher, P.A.3
De Baerdemacker, S.4
Van Neck, D.5
Bultinck, P.6
-
10
-
-
84860439434
-
Projected Hartree-Fock theory
-
10.1063/1.4705280
-
C. A. Jimenez-Hoyos, T. M. Henderson, T. Tsuchimochi, and G. E. Scuseria, " Projected Hartree-Fock theory," J. Chem. Phys. 136 (16), 164109 (2012). 10.1063/1.4705280
-
(2012)
J. Chem. Phys.
, vol.136
, Issue.16
, pp. 164109
-
-
Jimenez-Hoyos, C.A.1
Henderson, T.M.2
Tsuchimochi, T.3
Scuseria, G.E.4
-
11
-
-
84860123425
-
Perspective on density functional theory
-
10.1063/1.4704546
-
K. Burke, " Perspective on density functional theory," J. Chem. Phys. 136 (15), 150901 (2012). 10.1063/1.4704546
-
(2012)
J. Chem. Phys.
, vol.136
, Issue.15
, pp. 150901
-
-
Burke, K.1
-
12
-
-
0035891014
-
Molecular tests of the random phase approximation to the exchange-correlation energy functional
-
10.1103/PhysRevB.64.195120
-
F. Furche, " Molecular tests of the random phase approximation to the exchange-correlation energy functional," Phys. Rev. B 64 (19), 195120 (2001). 10.1103/PhysRevB.64.195120
-
(2001)
Phys. Rev. B
, vol.64
, Issue.19
, pp. 195120
-
-
Furche, F.1
-
13
-
-
36149003114
-
A collective description of electron interactions. I. Magnetic interactions
-
10.1103/PhysRev.82.625
-
D. Bohm and D. Pines, " A collective description of electron interactions. I. Magnetic interactions," Phys. Rev. 82, 625-634 (1951). 10.1103/PhysRev.82.625
-
(1951)
Phys. Rev.
, vol.82
, pp. 625-634
-
-
Bohm, D.1
Pines, D.2
-
14
-
-
0016650111
-
The exchange-correlation energy of a metallic surface
-
10.1016/0038-1098(75)90618-3
-
D. C. Langreth and J. P. Perdew, " The exchange-correlation energy of a metallic surface," Solid State Commun. 17 (11), 1425-1429 (1975). 10.1016/0038-1098(75)90618-3
-
(1975)
Solid State Commun.
, vol.17
, Issue.11
, pp. 1425-1429
-
-
Langreth, D.C.1
Perdew, J.P.2
-
15
-
-
25544474582
-
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
-
10.1103/PhysRevB.13.4274
-
O. Gunnarsson and B. I. Lundqvist, " Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism," Phys. Rev. B 13, 4274-4298 (1976). 10.1103/PhysRevB.13.4274
-
(1976)
Phys. Rev. B
, vol.13
, pp. 4274-4298
-
-
Gunnarsson, O.1
Lundqvist, B.I.2
-
16
-
-
36149028105
-
Irreversibility and generalized noise
-
10.1103/PhysRev.83.34
-
H. B. Callen and T. A. Welton, " Irreversibility and generalized noise," Phys. Rev. 83, 34-40 (1951). 10.1103/PhysRev.83.34
-
(1951)
Phys. Rev.
, vol.83
, pp. 34-40
-
-
Callen, H.B.1
Welton, T.A.2
-
18
-
-
65249099576
-
Special issue in honor of John P. Perdew for his 65th birthday
-
10.1021/ct900098q
-
G. Scuseria, M. Levy, and K. Burke, " Special issue in honor of John P. Perdew for his 65th birthday," J. Chem. Theory Comput. 5 (4), 675-678 (2009). 10.1021/ct900098q
-
(2009)
J. Chem. Theory Comput.
, vol.5
, Issue.4
, pp. 675-678
-
-
Scuseria, G.1
Levy, M.2
Burke, K.3
-
19
-
-
84862089442
-
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
-
10.1088/1367-2630/14/5/053020
-
X. G. Ren, P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A. Sanfilippo, K. Reuter, and M. Scheffler, " Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions," New J. Phys. 14 (4), 053020 (2012). 10.1088/1367-2630/14/5/053020
-
(2012)
New J. Phys.
, vol.14
, Issue.4
, pp. 053020
-
-
Ren, X.G.1
Rinke, P.2
Blum, V.3
Wieferink, J.4
Tkatchenko, A.5
Sanfilippo, A.6
Reuter, K.7
Scheffler, M.8
-
20
-
-
77953864922
-
Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration
-
10.1063/1.3442749
-
H. Eshuis, J. Yarkony, and F. Furche, " Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration," J. Chem. Phys. 132 (23), 234114 (2010). 10.1063/1.3442749
-
(2010)
J. Chem. Phys.
, vol.132
, Issue.23
, pp. 234114
-
-
Eshuis, H.1
Yarkony, J.2
Furche, F.3
-
21
-
-
84891871843
-
Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange
-
10.1063/1.4855255
-
J. E. Moussa, " Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange," J. Chem. Phys. 140, 014107 (2014). 10.1063/1.4855255
-
(2014)
J. Chem. Phys.
, vol.140
, pp. 014107
-
-
Moussa, J.E.1
-
22
-
-
84875786795
-
Expeditious stochastic calculation of random-phase approximation energies for thousands of electrons in three dimensions
-
10.1021/jz3021606
-
D. Neuhauser, E. Rabani, and R. Baer, " Expeditious stochastic calculation of random-phase approximation energies for thousands of electrons in three dimensions," J. Phys. Chem. Lett. 4 (7), 1172-1176 (2013). 10.1021/jz3021606
-
(2013)
J. Phys. Chem. Lett.
, vol.4
, Issue.7
, pp. 1172-1176
-
-
Neuhauser, D.1
Rabani, E.2
Baer, R.3
-
23
-
-
79955904505
-
A parameter-free density functional that works for noncovalent interactions
-
10.1021/jz200238f
-
H. Eshuis and F. Furche, " A parameter-free density functional that works for noncovalent interactions," J. Phys. Chem. Lett. 2 (9), 983-989 (2011). 10.1021/jz200238f
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, Issue.9
, pp. 983-989
-
-
Eshuis, H.1
Furche, F.2
-
25
-
-
80052407698
-
Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions
-
J. Toulouse, "," , 10.1063/1.3626551
-
J. Toulouse, W. M. Zhu, A. Savin, G. Jansen, and J. G. Angyan, " Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions," J. Chem. Phys. 135 (8), 084119 (2011). 10.1063/1.3626551
-
(2011)
J. Chem. Phys.
, vol.135
, Issue.8
, pp. 084119
-
-
Zhu, W.M.1
Savin, A.2
Jansen, G.3
Angyan, J.G.4
-
26
-
-
22944448333
-
Describing static correlation in bond dissociation by Kohn-Sham density functional theory
-
10.1063/1.1858371
-
M. Fuchs, Y. M. Niquet, X. Gonze, and K. Burke, " Describing static correlation in bond dissociation by Kohn-Sham density functional theory," J. Chem. Phys. 122 (9), 094116 (2005). 10.1063/1.1858371
-
(2005)
J. Chem. Phys.
, vol.122
, Issue.9
, pp. 094116
-
-
Fuchs, M.1
Niquet, Y.M.2
Gonze, X.3
Burke, K.4
-
27
-
-
84859790455
-
Failure of the random-phase-approximation correlation energy
-
10.1103/PhysRevA.85.042507
-
P. Mori-Sanchez, A. J. Cohen, and W. T. Yang, " Failure of the random-phase-approximation correlation energy," Phys. Rev. A 85 (4), 042507 (2012). 10.1103/PhysRevA.85.042507
-
(2012)
Phys. Rev. A
, vol.85
, Issue.4
, pp. 042507
-
-
Mori-Sanchez, P.1
Cohen, A.J.2
Yang, W.T.3
-
28
-
-
84884858487
-
Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation
-
10.1103/PhysRevA.88.030501
-
H. van Aggelen, Y. Yang, and W. Yang, " Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation," Phys. Rev. A 88, 030501 (2013). 10.1103/PhysRevA.88.030501
-
(2013)
Phys. Rev. A
, vol.88
, pp. 030501
-
-
Van Aggelen, H.1
Yang, Y.2
Yang, W.3
-
29
-
-
0003398525
-
-
Texts and Monographs in Physics Vol. (Springer-Verlag).
-
P. Ring and P. Schuck, The Nuclear Many-Body Problem, Texts and Monographs in Physics Vol. XVII (Springer-Verlag, 1980).
-
(1980)
The Nuclear Many-Body Problem
, vol.17
-
-
Ring, P.1
Schuck, P.2
-
30
-
-
0000814248
-
Coupled-cluster summation of the particle-particle ladder diagrams for the two-dimensional electron gas
-
10.1088/0022-3719/16/4/017
-
D. L. Freeman, " Coupled-cluster summation of the particle-particle ladder diagrams for the two-dimensional electron gas," J. Phys. C 16, 711 (1983). 10.1088/0022-3719/16/4/017
-
(1983)
J. Phys. C
, vol.16
, pp. 711
-
-
Freeman, D.L.1
-
31
-
-
84903362210
-
Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory
-
10.1063/1.4820557
-
G. E. Scuseria, T. M. Henderson, and I. W. Bulik, " Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory," J. Chem. Phys. 139 (10), 104113 (2013). 10.1063/1.4820557
-
(2013)
J. Chem. Phys.
, vol.139
, Issue.10
, pp. 104113
-
-
Scuseria, G.E.1
Henderson, T.M.2
Bulik, I.W.3
-
32
-
-
84903362562
-
Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles
-
10.1063/1.4820556
-
D. Peng, S. N. Steinmann, H. van Aggelen, and W. Yang, " Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles," J. Chem. Phys. 139 (10), 104112 (2013). 10.1063/1.4820556
-
(2013)
J. Chem. Phys.
, vol.139
, Issue.10
, pp. 104112
-
-
Peng, D.1
Steinmann, S.N.2
Van Aggelen, H.3
Yang, W.4
-
33
-
-
0343551486
-
Auger spectra by the Green's function method
-
10.1016/0009-2614(82)80022-5
-
C.-M. Liegener, " Auger spectra by the Green's function method," Chem. Phys. Lett. 90 (3), 188-192 (1982). 10.1016/0009-2614(82) 80022-5
-
(1982)
Chem. Phys. Lett.
, vol.90
, Issue.3
, pp. 188-192
-
-
Liegener, C.-M.1
-
34
-
-
36549095455
-
Qualitative propagator theory of ax[sub 4] auger spectra
-
10.1063/1.447588
-
J. V. Ortiz, " Qualitative propagator theory of ax[sub 4] auger spectra," J. Chem. Phys. 81 (12), 5873-5888 (1984). 10.1063/1.447588
-
(1984)
J. Chem. Phys.
, vol.81
, Issue.12
, pp. 5873-5888
-
-
Ortiz, J.V.1
-
36
-
-
0001293880
-
The surface energy of a bounded electron gas
-
10.1088/0305-4608/4/8/013
-
J. Harris and R. O. Jones, " The surface energy of a bounded electron gas," J. Phys. F: Metal Phys. 4 (8), 1170 (1974). 10.1088/0305-4608/4/8/013
-
(1974)
J. Phys. F: Metal Phys.
, vol.4
, Issue.8
, pp. 1170
-
-
Harris, J.1
Jones, R.O.2
-
37
-
-
0001538098
-
Generalized adiabatic connection in density functional theory
-
10.1063/1.477701
-
W. T. Yang, " Generalized adiabatic connection in density functional theory," J. Chem. Phys. 109 (23), 10107-10110 (1998). 10.1063/1.477701
-
(1998)
J. Chem. Phys.
, vol.109
, Issue.23
, pp. 10107-10110
-
-
Yang, W.T.1
-
38
-
-
70349139158
-
Variational determination of the second-order density matrix for the isoelectronic series of beryllium, neon, and silicon
-
10.1103/PhysRevA.80.032508
-
B. Verstichel, H. van Aggelen, D. Van Neck, P. W. Ayers, and P. Bultinck, " Variational determination of the second-order density matrix for the isoelectronic series of beryllium, neon, and silicon," Phys. Rev. A 80 (3), 032508 (2009). 10.1103/PhysRevA.80.032508
-
(2009)
Phys. Rev. A
, vol.80
, Issue.3
, pp. 032508
-
-
Verstichel, B.1
Van Aggelen, H.2
Van Neck, D.3
Ayers, P.W.4
Bultinck, P.5
-
39
-
-
0036599956
-
Variational minimization of atomic and molecular ground-state energies via the two-particle reduced density matrix
-
10.1103/PhysRevA.65.062511
-
D. A. Mazziotti, " Variational minimization of atomic and molecular ground-state energies via the two-particle reduced density matrix," Phys. Rev. A 65 (6), 062511 (2002). 10.1103/PhysRevA.65.062511
-
(2002)
Phys. Rev. A
, vol.65
, Issue.6
, pp. 062511
-
-
Mazziotti, D.A.1
-
40
-
-
0035872736
-
Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm
-
10.1063/1.1360199
-
M. Nakata, H. Nakatsuji, M. Ehara, M. Fukuda, K. Nakata, and K. Fujisawa, " Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm," J. Chem. Phys. 114 (19), 8282-8292 (2001). 10.1063/1.1360199
-
(2001)
J. Chem. Phys.
, vol.114
, Issue.19
, pp. 8282-8292
-
-
Nakata, M.1
Nakatsuji, H.2
Ehara, M.3
Fukuda, M.4
Nakata, K.5
Fujisawa, K.6
-
41
-
-
0038626673
-
-
Revision B.05, Gaussian, Inc., Pittsburgh, PA.
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 03, Revision B.05, Gaussian, Inc., Pittsburgh, PA, 2004.
-
(2004)
Gaussian 03
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
-
42
-
-
78449276564
-
The connection between self-interaction and static correlation: A random phase approximation perspective
-
10.1080/00268976.2010.507227
-
T. M. Henderson and G. E. Scuseria, " The connection between self-interaction and static correlation: a random phase approximation perspective," Mol. Phys. 108 (19-20), 2511-2517 (2010). 10.1080/00268976.2010.507227
-
(2010)
Mol. Phys.
, vol.108
, Issue.19-20
, pp. 2511-2517
-
-
Henderson, T.M.1
Scuseria, G.E.2
-
43
-
-
79952145487
-
Correct description of the bond dissociation limit without breaking spin symmetry by a random-phase-approximation correlation functional
-
10.1103/PhysRevLett.106.093001
-
A. Heßelmann and A. Görling, " Correct description of the bond dissociation limit without breaking spin symmetry by a random-phase-approximation correlation functional," Phys. Rev. Lett. 106, 093001 (2011). 10.1103/PhysRevLett.106.093001
-
(2011)
Phys. Rev. Lett.
, vol.106
, pp. 093001
-
-
Heßelmann, A.1
Görling, A.2
-
44
-
-
84856499624
-
Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation
-
10.1063/1.3676174
-
M. Hellgren, D. R. Rohr, and E. K. U. Gross, " Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation," J. Chem. Phys. 136 (3), 034106 (2012). 10.1063/1.3676174
-
(2012)
J. Chem. Phys.
, vol.136
, Issue.3
, pp. 034106
-
-
Hellgren, M.1
Rohr, D.R.2
Gross, E.K.U.3
-
45
-
-
84903371857
-
Benchmark tests and spin adaptation for the particle-particle random phase approximation
-
10.1063/1.4828728
-
Y. Yang, H. van Aggelen, and W. Yang, " Benchmark tests and spin adaptation for the particle-particle random phase approximation," J. Chem. Phys. 139 (17), 174110 (2013). 10.1063/1.4828728
-
(2013)
J. Chem. Phys.
, vol.139
, Issue.17
, pp. 174110
-
-
Yang, Y.1
Van Aggelen, H.2
Yang, W.3
-
46
-
-
84875784267
-
Random-phase approximation and its applications in computational chemistry and materials science
-
10.1007/s10853-012-6570-4
-
X. Ren, P. Rinke, C. Joas, and M. Scheffler, " Random-phase approximation and its applications in computational chemistry and materials science," J. Mater. Sci. 47 (21), 7447-7471 (2012). 10.1007/s10853-012- 6570-4
-
(2012)
J. Mater. Sci.
, vol.47
, Issue.21
, pp. 7447-7471
-
-
Ren, X.1
Rinke, P.2
Joas, C.3
Scheffler, M.4
-
47
-
-
84857879668
-
Basis set convergence of molecular correlation energy differences within the random phase approximation
-
10.1063/1.3687005
-
H. Eshuis and F. Furche, " Basis set convergence of molecular correlation energy differences within the random phase approximation," J. Chem. Phys. 136 (8), 084105 (2012). 10.1063/1.3687005
-
(2012)
J. Chem. Phys.
, vol.136
, Issue.8
, pp. 084105
-
-
Eshuis, H.1
Furche, F.2
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48
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0000595956
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An efficient closed-shell singles and doubles coupled-cluster method
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10.1016/0009-2614(88)80427-5
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T. J. Lee and J. E. Rice, " An efficient closed-shell singles and doubles coupled-cluster method," Chem. Phys. Lett. 150, 406-415 (1988). 10.1016/0009-2614(88)80427-5
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(1988)
Chem. Phys. Lett.
, vol.150
, pp. 406-415
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Lee, T.J.1
Rice, J.E.2
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49
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84904814140
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It can be proven that the eigenvalue problem Rx = ?Mx has real eigenvalues and eigenvectors when R is positive-semidefinite.
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It can be proven that the eigenvalue problem Rx = ?Mx has real eigenvalues and eigenvectors when R is positive-semidefinite.
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