72. Talman JD, Shadwick WF (1976) Optimized effective atomic central potential. Phys Rev A
14:36
73. Talman JD (1989) A program to compute variationally optimized effective atomic potentials.
Comp Phys Commun 54:85
74. G€ orling A (1999) New KS method for molecules based on an exchange charge density
generating the exact local KS exchange potential. Phys Rev Lett 83:5459
75. Ivanov S, Hirata S, Bartlett RJ (1999) Exact exchange treatment for molecules in finite-basisset Kohn–Sham theory. Phys Rev Lett 83:5455
76. Casida ME (1995) Generalization of the optimized effective potential model to include
electron correlation: a variational derivation of the Sham–Schlu ¨ter equation for the
exact exchange-correlation potential. Phys Rev A 51:2505
77. Casida ME (1999) Correlated optimized effective potential treatment of the derivative
discontinuity and of the highest occupied Kohn–Sham eigenvalue: a Janak-type theorem
for the optimized effective potential method. Phys Rev B 59:4694
78. Hirata S, Ivanov S, Grabowski I, Bartlett RJ (2002) Time-dependent density functional theory
employing optimized effective potentials. J Chem Phys 116:6468
79. Bokhan D, Barlett RJ (2007) Exact-exchange density functional theory for hyperpolarizabilities. J Chem Phys 127:174102
80. Tokatly IV, Pankratov O (2001) Many-body diagrammatic expansion in a Kohn–Sham basis:
implications for time-dependent density functional theory of excited states. Phys Rev Lett 86:
2078
81. Tokatly IV, Stubner R, Pankratov O (2002) Many-body diagrammatic expansion of the
exchange-correlation kernel in time-dependent density-functional theory. Phys Rev B 65:
113107
82. Gonze X, Scheffler M (1999) Exchange and correlation kernels at the resonance frequency:
implications for excitation energies in density-functional theory. Phys Rev Lett 82:4416
83. Harriman JE (1983) Geometry of density-matrices. 4. The relationship between densitymatrices and densities. Phys Rev A 27:632
84. Harriman JE (1986) Densities, operators, and basis sets. Phys Rev A 34:29
85. Heßelmann A, Ipatov A, G€ orling A (2009) Charge-transfer excitation energies with a timedependent density-functional method suitable for orbital-dependent exchange-correlation
functionals. Phys Rev A 80:012507
86. Filippi C, Umrigar CJ, Gonze X (1997) Excitation energies from density functional perturbation theory. J Chem Phys 107(23):9994
87. G€ orling A (1996) Density-functional theory for excited states. Phys Rev A 54(5):3912
88. Li SL, Marenich AV, Xu X, Truhlar DG (2014) Configuration interaction-corrected TammDancoff approximation: a time-dependent density functional method with the correct dimensionality of conical intersections. J Chem Phys Lett 5:322
89. Fromager E, Knecht S, Jensen HJA (2013) Multi-configuration time-dependent densityfunctional theory based upon range separation. J Chem Phys 138:084101
90. Seidu I, Krykunov M, Ziegler T (2014) The formulation of a constricted variational density
functional theory for double excitations. Mol Phys 112:661
91. B€ ohm M, Tatchen J, Kru ¨gler D, Kleinermanns K, Nix MGD, LaGreve TA, Zwier TS,
Schmitt M (2009) High-resolution and dispersed fluorescence examination of vibronic bands
of tryptamine: spectroscopic signatures for L a /L b mixing near a conical intersection. J Phys
Chem A 113:2456
92. Minezawa N, Gordon MS (2009) Optimizing conical intersections by spin-flip densityfunctional theory: application to ethylene. J Phys Chem A 113:12749
93. Huix-Rotllant M, Natarajan B, Ipatov A, Wawire CM, Deutsch T, Casida ME (2010)
Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane. Phys Chem Chem
Phys 12:12811
MBPT Insights About and Corrections to TD-DFT
59
14:36
73. Talman JD (1989) A program to compute variationally optimized effective atomic potentials.
Comp Phys Commun 54:85
74. G€ orling A (1999) New KS method for molecules based on an exchange charge density
generating the exact local KS exchange potential. Phys Rev Lett 83:5459
75. Ivanov S, Hirata S, Bartlett RJ (1999) Exact exchange treatment for molecules in finite-basisset Kohn–Sham theory. Phys Rev Lett 83:5455
76. Casida ME (1995) Generalization of the optimized effective potential model to include
electron correlation: a variational derivation of the Sham–Schlu ¨ter equation for the
exact exchange-correlation potential. Phys Rev A 51:2505
77. Casida ME (1999) Correlated optimized effective potential treatment of the derivative
discontinuity and of the highest occupied Kohn–Sham eigenvalue: a Janak-type theorem
for the optimized effective potential method. Phys Rev B 59:4694
78. Hirata S, Ivanov S, Grabowski I, Bartlett RJ (2002) Time-dependent density functional theory
employing optimized effective potentials. J Chem Phys 116:6468
79. Bokhan D, Barlett RJ (2007) Exact-exchange density functional theory for hyperpolarizabilities. J Chem Phys 127:174102
80. Tokatly IV, Pankratov O (2001) Many-body diagrammatic expansion in a Kohn–Sham basis:
implications for time-dependent density functional theory of excited states. Phys Rev Lett 86:
2078
81. Tokatly IV, Stubner R, Pankratov O (2002) Many-body diagrammatic expansion of the
exchange-correlation kernel in time-dependent density-functional theory. Phys Rev B 65:
113107
82. Gonze X, Scheffler M (1999) Exchange and correlation kernels at the resonance frequency:
implications for excitation energies in density-functional theory. Phys Rev Lett 82:4416
83. Harriman JE (1983) Geometry of density-matrices. 4. The relationship between densitymatrices and densities. Phys Rev A 27:632
84. Harriman JE (1986) Densities, operators, and basis sets. Phys Rev A 34:29
85. Heßelmann A, Ipatov A, G€ orling A (2009) Charge-transfer excitation energies with a timedependent density-functional method suitable for orbital-dependent exchange-correlation
functionals. Phys Rev A 80:012507
86. Filippi C, Umrigar CJ, Gonze X (1997) Excitation energies from density functional perturbation theory. J Chem Phys 107(23):9994
87. G€ orling A (1996) Density-functional theory for excited states. Phys Rev A 54(5):3912
88. Li SL, Marenich AV, Xu X, Truhlar DG (2014) Configuration interaction-corrected TammDancoff approximation: a time-dependent density functional method with the correct dimensionality of conical intersections. J Chem Phys Lett 5:322
89. Fromager E, Knecht S, Jensen HJA (2013) Multi-configuration time-dependent densityfunctional theory based upon range separation. J Chem Phys 138:084101
90. Seidu I, Krykunov M, Ziegler T (2014) The formulation of a constricted variational density
functional theory for double excitations. Mol Phys 112:661
91. B€ ohm M, Tatchen J, Kru ¨gler D, Kleinermanns K, Nix MGD, LaGreve TA, Zwier TS,
Schmitt M (2009) High-resolution and dispersed fluorescence examination of vibronic bands
of tryptamine: spectroscopic signatures for L a /L b mixing near a conical intersection. J Phys
Chem A 113:2456
92. Minezawa N, Gordon MS (2009) Optimizing conical intersections by spin-flip densityfunctional theory: application to ethylene. J Phys Chem A 113:12749
93. Huix-Rotllant M, Natarajan B, Ipatov A, Wawire CM, Deutsch T, Casida ME (2010)
Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane. Phys Chem Chem
Phys 12:12811
MBPT Insights About and Corrections to TD-DFT
59