61. Perdew JP, Zunger A (1981) Self-interaction correction to density-functional approximations
for many-electron systems. Phys Rev B 23:5048–5079
62. 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
63. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77:3865–3868
64. 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
65. Perdew JP, Wang Y (1992) Accurate and simple analytic representation of the electron-gas
correlation energy. Phys Rev B 45:13244–13249
66. Perdew JP, Ruzsinszky A, Csonka GI, Vydrov OA, Scuseria GE, Constantin LA, Zhou X,
Burke K (2008) Restoring the density-gradient expansion for exchange in solids and
surfaces. Phys Rev Lett 100:136406–136409
67. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 38:3098–3100
68. 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
69. Wu Z, Cohen RE (2006) More accurate gradient approximation for solids. Phys Rev B
73:235116–235121
70. Tao J, Perdew JP, Staroverov VN, Scuseria GE (2003) Climbing the density functional
ladder: nonempirical meta-generalized gradient approximation designed for molecules and
solids. Phys Rev Lett 91:146401–146404
71. Zhao Y, Truhlar DG (2008) The M06 suite of density functionals for main group
thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and
transition elements: two new functionals and systematic testing of four M06-class
functionals and 12 other functional. Theor Chem Acc 120:215–241
72. Swart M, Solà M, Bickelhaupt FM (2009) A new all-round DFT functional based on spin
states and S N 2 barriers. J Chem Phys 131:094103
73. Sun J, Perdew JP, Ruzsinszky A (2015) Semilocal density functional obeying a strongly
tightened bound for exchange. Proc Nat Acad Sci 112:685–689
74. Peverati R, Truhlar DG (2014) Quest for a universal density functional: the accuracy of
density functionals across a broad spectrum of databases in chemistry and physics. Phil
Trans R Soc A 372:20120476
75. Becke AD (1993) A new mixing of Hartree-Fock and local density-functional theories.
J Chem Phys 98:1372–1377
76. Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange.
J Chem Phys 98:5648–5652
77. Perdew JP, Ernzerhof M, Burke K (1996) Rationale for mixing exact exchange with density
functional approximations. J Chem Phys 105:9982–9985
78. Adamo C, Barone V (1999) Toward reliable density functional methods without adjustable
parameters: the PBE0 model. J Chem Phys 110:6158–6170
79. Heyd J, Scuseria GE, Ernzerhof M (2003) Hybrid functionals based on a screened Coulomb
potential. J Chem Phys 118:8207–8215
80. Gunnarsson O, Jonson M, Lundqvist BI (1976) Exchange and correlation in atoms,
molecules and solids. Phys Lett A 59:177–179
81. Alonso JA, Girifalco LA (1978) Nonlocal approximation to the exchange potential and
kinetic energy of an inhomogeneous electron gas. Phys Rev B 17:3735–3743
82. Anisimov VI, Zaanen J, Andersen OK (1991) Band theory and Mott insulators: Hubbard U
instead of Stoner I. Phys Rev B 44:943–954
83. Koleżyński A, Król M, Żychowicz M (2018) The structure of geopolymers—theoretical
studies. J Mol Struct 1163:465–471
1 Computational Methods in Spectroscopy
45
for many-electron systems. Phys Rev B 23:5048–5079
62. 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
63. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77:3865–3868
64. 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
65. Perdew JP, Wang Y (1992) Accurate and simple analytic representation of the electron-gas
correlation energy. Phys Rev B 45:13244–13249
66. Perdew JP, Ruzsinszky A, Csonka GI, Vydrov OA, Scuseria GE, Constantin LA, Zhou X,
Burke K (2008) Restoring the density-gradient expansion for exchange in solids and
surfaces. Phys Rev Lett 100:136406–136409
67. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 38:3098–3100
68. 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
69. Wu Z, Cohen RE (2006) More accurate gradient approximation for solids. Phys Rev B
73:235116–235121
70. Tao J, Perdew JP, Staroverov VN, Scuseria GE (2003) Climbing the density functional
ladder: nonempirical meta-generalized gradient approximation designed for molecules and
solids. Phys Rev Lett 91:146401–146404
71. Zhao Y, Truhlar DG (2008) The M06 suite of density functionals for main group
thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and
transition elements: two new functionals and systematic testing of four M06-class
functionals and 12 other functional. Theor Chem Acc 120:215–241
72. Swart M, Solà M, Bickelhaupt FM (2009) A new all-round DFT functional based on spin
states and S N 2 barriers. J Chem Phys 131:094103
73. Sun J, Perdew JP, Ruzsinszky A (2015) Semilocal density functional obeying a strongly
tightened bound for exchange. Proc Nat Acad Sci 112:685–689
74. Peverati R, Truhlar DG (2014) Quest for a universal density functional: the accuracy of
density functionals across a broad spectrum of databases in chemistry and physics. Phil
Trans R Soc A 372:20120476
75. Becke AD (1993) A new mixing of Hartree-Fock and local density-functional theories.
J Chem Phys 98:1372–1377
76. Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange.
J Chem Phys 98:5648–5652
77. Perdew JP, Ernzerhof M, Burke K (1996) Rationale for mixing exact exchange with density
functional approximations. J Chem Phys 105:9982–9985
78. Adamo C, Barone V (1999) Toward reliable density functional methods without adjustable
parameters: the PBE0 model. J Chem Phys 110:6158–6170
79. Heyd J, Scuseria GE, Ernzerhof M (2003) Hybrid functionals based on a screened Coulomb
potential. J Chem Phys 118:8207–8215
80. Gunnarsson O, Jonson M, Lundqvist BI (1976) Exchange and correlation in atoms,
molecules and solids. Phys Lett A 59:177–179
81. Alonso JA, Girifalco LA (1978) Nonlocal approximation to the exchange potential and
kinetic energy of an inhomogeneous electron gas. Phys Rev B 17:3735–3743
82. Anisimov VI, Zaanen J, Andersen OK (1991) Band theory and Mott insulators: Hubbard U
instead of Stoner I. Phys Rev B 44:943–954
83. Koleżyński A, Król M, Żychowicz M (2018) The structure of geopolymers—theoretical
studies. J Mol Struct 1163:465–471
1 Computational Methods in Spectroscopy
45