References
1. Rowlinson JS (2009) The border between physics and chemistry. Bull Hist Chem 34:1
2. Casida ME, Jamorski C, Casida KC, Salahub DR (1998) Molecular excitation energies to
high-lying bound states from time-dependent density-functional response theory: characterization and correction of the time-dependent local density approximation ionization threshold. J Chem Phys 108:4439
3. Casida ME (2002) Jacob’s ladder for time-dependent density-functional theory: some rungs
on the way to photochemical heaven. In: Hoffmann MRH, Dyall KG (eds) Accurate description of low-lying molecular states and potential energy surfaces. ACS, Washington, p 199
4. Doltsinis NL, Marx D (2002) First principles molecular dynamics involving excited states
and nonadiabatic transitions. J Theo Comput Chem 1:319
5. Cordova F, Doriol LJ, Ipatov A, Casida ME, Filippi C, Vela A (2007) Troubleshooting timedependent density-functional theory for photochemical applications: oxirane. J Chem Phys
127:164111
6. Tapavicza E, Tavernelli I, Rothlisberger U, Filippi C, Casida ME (2008) Mixed timedependent density-functional theory/classical trajectory surface hopping study of oxirane
photochemistry. J Chem Phys 129(12):124108
7. Casida ME, Natarajan B, Deutsch T (2011) Non-Born-Oppenheimer dynamics and conical
intersections. In: Marques M, Maitra N, Noguiera F, Gross EKU, Rubio A (eds) Fundamentals of time-dependent density-functional theory, Lecture Notes in Physics, vol 837. Springer,
Berlin, p 279
8. Casida ME, Huix-Rotllant M (2012) Progress in time-dependent density-functional theory.
Annu Rev Phys Chem 63:287
9. Hohenberg P, Kohn W (1964) Inhomogenous electron gas. Phys Rev 136:B864
10. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation
effects. Phys Rev 140:A1133
11. Parr RG, Yang W (1989) Density-functional theory of atoms and molecules. Oxford University Press, New York
12. Dreizler DM, Gross EKU (1990) Density functional theory, an approach to the quantum
many-body problem. Springer, New York
13. Koch W, Holthausen MC (2000) A chemist’s guide to density functional theory. Wiley-VCH,
New York
14. Perdew JP, Schmidt K (2001) Jacob’s ladder of density functional approximations for the
exchange-correlation energy. In: Doren VEV, Alseoy KV, Geerlings P (eds) Density functional theory and its applications to materials. American Institute of Physics, Melville,
New York, p 1
15. Perdew JP, Ruzsinsky A, Constantin LA, Sun J, Csonka GI (2009) Some fundamental issues
in ground-state density functional theory: a guide for the perplexed. J Chem Theor Comput
5:902
16. Perdew JP, Constantin LA (2007) Laplacian-level density functionals for the kinetic energy
density and exchange-correlation energy. Phys Rev B 75:155109
17. Gill PM (2001) Obituary: density-functional theory (1927–1993). Aust J Chem 54:661
18. Becke A (1993) A new mixing of HartreeFock and local density functional theories. J Chem
Phys 98:1372
19. Perdew JP, Ernzerhof M, Burke K (1996) Rationale for mixing exact exchange with
density functional approximations. J Chem Phys 105:9982
20. Savin A (1995) Beyond the Kohn–Sham determinant. In: Chong DP (ed) Recent advances in
density functional theory. World Scientific, Singapore, p 129
21. Baer R, Livshits E, Salzner U (2010) Tuned range-separated hybrids in density functional theory.
Annu Rev Phys Chem 61:85
22. Marques MAL, Ullrich C, Nogueira F, Rubio A, Gross EKU (eds) (2006) Time-dependent
density-functional theory, Lecture Notes in Physics, vol 706. Springer, Berlin
56
M.E. Casida and M. Huix-Rotllant
1. Rowlinson JS (2009) The border between physics and chemistry. Bull Hist Chem 34:1
2. Casida ME, Jamorski C, Casida KC, Salahub DR (1998) Molecular excitation energies to
high-lying bound states from time-dependent density-functional response theory: characterization and correction of the time-dependent local density approximation ionization threshold. J Chem Phys 108:4439
3. Casida ME (2002) Jacob’s ladder for time-dependent density-functional theory: some rungs
on the way to photochemical heaven. In: Hoffmann MRH, Dyall KG (eds) Accurate description of low-lying molecular states and potential energy surfaces. ACS, Washington, p 199
4. Doltsinis NL, Marx D (2002) First principles molecular dynamics involving excited states
and nonadiabatic transitions. J Theo Comput Chem 1:319
5. Cordova F, Doriol LJ, Ipatov A, Casida ME, Filippi C, Vela A (2007) Troubleshooting timedependent density-functional theory for photochemical applications: oxirane. J Chem Phys
127:164111
6. Tapavicza E, Tavernelli I, Rothlisberger U, Filippi C, Casida ME (2008) Mixed timedependent density-functional theory/classical trajectory surface hopping study of oxirane
photochemistry. J Chem Phys 129(12):124108
7. Casida ME, Natarajan B, Deutsch T (2011) Non-Born-Oppenheimer dynamics and conical
intersections. In: Marques M, Maitra N, Noguiera F, Gross EKU, Rubio A (eds) Fundamentals of time-dependent density-functional theory, Lecture Notes in Physics, vol 837. Springer,
Berlin, p 279
8. Casida ME, Huix-Rotllant M (2012) Progress in time-dependent density-functional theory.
Annu Rev Phys Chem 63:287
9. Hohenberg P, Kohn W (1964) Inhomogenous electron gas. Phys Rev 136:B864
10. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation
effects. Phys Rev 140:A1133
11. Parr RG, Yang W (1989) Density-functional theory of atoms and molecules. Oxford University Press, New York
12. Dreizler DM, Gross EKU (1990) Density functional theory, an approach to the quantum
many-body problem. Springer, New York
13. Koch W, Holthausen MC (2000) A chemist’s guide to density functional theory. Wiley-VCH,
New York
14. Perdew JP, Schmidt K (2001) Jacob’s ladder of density functional approximations for the
exchange-correlation energy. In: Doren VEV, Alseoy KV, Geerlings P (eds) Density functional theory and its applications to materials. American Institute of Physics, Melville,
New York, p 1
15. Perdew JP, Ruzsinsky A, Constantin LA, Sun J, Csonka GI (2009) Some fundamental issues
in ground-state density functional theory: a guide for the perplexed. J Chem Theor Comput
5:902
16. Perdew JP, Constantin LA (2007) Laplacian-level density functionals for the kinetic energy
density and exchange-correlation energy. Phys Rev B 75:155109
17. Gill PM (2001) Obituary: density-functional theory (1927–1993). Aust J Chem 54:661
18. Becke A (1993) A new mixing of HartreeFock and local density functional theories. J Chem
Phys 98:1372
19. Perdew JP, Ernzerhof M, Burke K (1996) Rationale for mixing exact exchange with
density functional approximations. J Chem Phys 105:9982
20. Savin A (1995) Beyond the Kohn–Sham determinant. In: Chong DP (ed) Recent advances in
density functional theory. World Scientific, Singapore, p 129
21. Baer R, Livshits E, Salzner U (2010) Tuned range-separated hybrids in density functional theory.
Annu Rev Phys Chem 61:85
22. Marques MAL, Ullrich C, Nogueira F, Rubio A, Gross EKU (eds) (2006) Time-dependent
density-functional theory, Lecture Notes in Physics, vol 706. Springer, Berlin
56
M.E. Casida and M. Huix-Rotllant