theory) from an excited state variational approach based on the ground state functional. J
Chem Phys 140:18A502
31. Ziegler T, Krykunov M (2010) On the calculation of charge transfer transitions with standard
density functionals using constrained variational density functional theory. J Chem Phys
133:074104
32. Ziegler T, Seth M, Krykunov M, Autschbach J, Wang F (2008) A revised electronic Hessian
for approximate time-dependent density functional theory. J Chem Phys 129:184114
33. Stein T, Kronik L, Baer R (2009) Reliable prediction of charge transfer excitations in
molecular complexes using time-dependent density functional theory. J Am Chem Soc
131:2818
34. Cave RJ, Zhang F, Maitra NT, Burke K (2004) A dressed time-dependent density functional
treatment of the 2
1
A states of butadiene and hexatriene. Chem Phys Lett 389:39
35. Mazur G, Wlodarczyk R (2009) Application of the dressed time-dependent density functional
theory for the excited states of linear polyenes. J Comp Chem 30:811
36. Elliott P, Goldson S, Canahui C, Maitra NT (2011) Perspectives on double-excitations in
TDDFT. Chem Phys 391:110
37. Slater JC, Wood JH (1971) Statistical exchange and the total energy of a crystal. Int J Quant
Chem Suppl 4:3
38. Slater JC (1972) Statistical exchange-correlation in the self-consistent field. Adv Quant Chem
6:1
39. Kowalczyk T, Yost SR, Van Voorhis T (2011) Assessment of the ΔSCF density functional
theory approach for electronic excitations in organic dyes. J Chem Phys 134:054128
40. Ziegler T, Rauk R, Baerends EJ (1977) On the calculation of multiplet energies by the
Hartree-Fock-Slater method. Theor Chim Acta 43:261
41. Ziegler T, Rauk A, Baerends EJ (1976) The electronic structure of tetrahedral oxocomplexes. The nature of the “charge transfer” transitions. J Chem Phys 16:209
42. Gilbert A, Besley N, Gill P (2008) J Phys Chem A 122:13164
43. Besley N, Gilbert A, Gill P (2009) Self-consistent-field calculations of core excited states. J
Chem Phys 130:124308-1
44. Park YC, Krykunov M, Seidu I, Ziegler T (2014) On the relation between adiabatic time
dependent density functional theory (TDDFT) and the ΔSCF-DFT method. Introducing a
numerically stable ΔSCF-DFT scheme for local functionals based on constricted variational
DFT. Mol Phys 112:661
45. Gavnholt J, Olsen T, Engelund M, Schiøtz J (2008) Δ self-consistent field method to obtain
potential energy surfaces of excited molecules on surfaces. J Phys Rev B 78:075441/1
46. Liu TQ, Han WG, Himo FG, Ullmann M, Bashford D, Toutchkine A, Hahn KM, Noodleman
L (2004) Density functional vertical self-consistent reaction field theory for solvatochromism
studies of solvent-sensitive dyes. Phys Chem A 108:3545
47. Ceresoli D, Tosatti E, Scandolo S, Santoro G, Serra S (2004) Trapping of excitons at
chemical defects in polyethylene. J Chem Phys 121:6478
48. Zhekova H, Seth M, Ziegler T (2014) Application of time dependent and time independent
density functional theory to the first π to π* transition in cyanine dyes. Int J Quant Chem
114:1019
49. Ziegler T (2011) A chronical about the development of electronic structure theories for
transition metal complexes. Struct Bond 47:1
50. von Barth U (1979) Local-density theory of multiplet structure. Phys Rev A 20:1693
51. Gunnarsson O, Lundqvist BI (1976) Exchange and correlation in atoms, molecules, and
solids by the spin-density-functional formalism. Phys Rev B 13:4274
52. Levy M, Perdew JP (1985) Hellmann-Feynman, virial, and scaling requisites for the exact
universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms. Phys Rev A 32:2010
53. Gaudoin R, Burke K (2005) Lack of Hohenberg-Kohn theorem for excited states. Phys Rev
Lett 93:173001
Constricted Variational Density Functional Theory Approach to the. . .
93
Chem Phys 140:18A502
31. Ziegler T, Krykunov M (2010) On the calculation of charge transfer transitions with standard
density functionals using constrained variational density functional theory. J Chem Phys
133:074104
32. Ziegler T, Seth M, Krykunov M, Autschbach J, Wang F (2008) A revised electronic Hessian
for approximate time-dependent density functional theory. J Chem Phys 129:184114
33. Stein T, Kronik L, Baer R (2009) Reliable prediction of charge transfer excitations in
molecular complexes using time-dependent density functional theory. J Am Chem Soc
131:2818
34. Cave RJ, Zhang F, Maitra NT, Burke K (2004) A dressed time-dependent density functional
treatment of the 2
1
A states of butadiene and hexatriene. Chem Phys Lett 389:39
35. Mazur G, Wlodarczyk R (2009) Application of the dressed time-dependent density functional
theory for the excited states of linear polyenes. J Comp Chem 30:811
36. Elliott P, Goldson S, Canahui C, Maitra NT (2011) Perspectives on double-excitations in
TDDFT. Chem Phys 391:110
37. Slater JC, Wood JH (1971) Statistical exchange and the total energy of a crystal. Int J Quant
Chem Suppl 4:3
38. Slater JC (1972) Statistical exchange-correlation in the self-consistent field. Adv Quant Chem
6:1
39. Kowalczyk T, Yost SR, Van Voorhis T (2011) Assessment of the ΔSCF density functional
theory approach for electronic excitations in organic dyes. J Chem Phys 134:054128
40. Ziegler T, Rauk R, Baerends EJ (1977) On the calculation of multiplet energies by the
Hartree-Fock-Slater method. Theor Chim Acta 43:261
41. Ziegler T, Rauk A, Baerends EJ (1976) The electronic structure of tetrahedral oxocomplexes. The nature of the “charge transfer” transitions. J Chem Phys 16:209
42. Gilbert A, Besley N, Gill P (2008) J Phys Chem A 122:13164
43. Besley N, Gilbert A, Gill P (2009) Self-consistent-field calculations of core excited states. J
Chem Phys 130:124308-1
44. Park YC, Krykunov M, Seidu I, Ziegler T (2014) On the relation between adiabatic time
dependent density functional theory (TDDFT) and the ΔSCF-DFT method. Introducing a
numerically stable ΔSCF-DFT scheme for local functionals based on constricted variational
DFT. Mol Phys 112:661
45. Gavnholt J, Olsen T, Engelund M, Schiøtz J (2008) Δ self-consistent field method to obtain
potential energy surfaces of excited molecules on surfaces. J Phys Rev B 78:075441/1
46. Liu TQ, Han WG, Himo FG, Ullmann M, Bashford D, Toutchkine A, Hahn KM, Noodleman
L (2004) Density functional vertical self-consistent reaction field theory for solvatochromism
studies of solvent-sensitive dyes. Phys Chem A 108:3545
47. Ceresoli D, Tosatti E, Scandolo S, Santoro G, Serra S (2004) Trapping of excitons at
chemical defects in polyethylene. J Chem Phys 121:6478
48. Zhekova H, Seth M, Ziegler T (2014) Application of time dependent and time independent
density functional theory to the first π to π* transition in cyanine dyes. Int J Quant Chem
114:1019
49. Ziegler T (2011) A chronical about the development of electronic structure theories for
transition metal complexes. Struct Bond 47:1
50. von Barth U (1979) Local-density theory of multiplet structure. Phys Rev A 20:1693
51. Gunnarsson O, Lundqvist BI (1976) Exchange and correlation in atoms, molecules, and
solids by the spin-density-functional formalism. Phys Rev B 13:4274
52. Levy M, Perdew JP (1985) Hellmann-Feynman, virial, and scaling requisites for the exact
universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms. Phys Rev A 32:2010
53. Gaudoin R, Burke K (2005) Lack of Hohenberg-Kohn theorem for excited states. Phys Rev
Lett 93:173001
Constricted Variational Density Functional Theory Approach to the. . .
93