Barbatti and Crespo-Otero and Huix-Rotllant et al. A comprehensive survey of the
use of DFT and TD-DFT methods in the context of quasi-classical surface hopping
non-adiabatic molecular dynamics simulations is given in Chap. 10 on p. 415,
where the inability of the current linear response TD-DFT in the adiabatic approximation to describe properly the real crossings between the ground and excited
electronic sates, the so-called conical intersections, was identified as the major
cause of spurious predictions for the photodynamics of excited states. This inability
of the standard TD-DFT to describe the conical intersections was analyzed further
in the following chapter (p. 445), where approaches represented by the spin-flip
TD-DFT and ensemble DFT methodologies were proposed as viable alternative to
the conventional TD-DFT calculations.
It is our sincere belief that these chapters, written by renowned experts in
quantum molecular and condensed phase theory and computational spectroscopy,
present the most contemporary state of affairs in the field of application of density
functional theory to the description of excited electronic states and lay down
guidelines for future developments, thus assisting the widespread community of
computational quantum scientists in extending the range of applicability and
improving the quality of predictions of this exciting theoretical methodology.
Nicolas Ferre ´
Michael Filatov
Miquel Huix-Rotllant
References
1. Hohenberg P, Kohn W (1964) Phys Rev 136:B864
2. Kohn W, Sham LJ (1965) Phys Rev 140:A1133
3. Runge E, Gross EKU (1984) Phys Rev Lett 52:997
4. Casida ME (1995) In: Chong DP (ed) Recent advances in density functional methods, part
I. World Scientific, Singapore, pp 155–192
5. Gross EKU, Dobson JF, Petersilka M (1996) In: Nalewajski RF (ed) Density functional theory,
Topics in Current Chemistry, vol 181. Springer, Berlin, Heidelberg, pp 81–172
6. Marques MAL, Gross EKU (2004) Annu Rev Phys Chem 55:427
7. Marques MAL, Ullrich CA, Nogueira F, Rubio A, Burke K, Gross EKU (eds) (2006) Timedepended density functional theory, Lecture Notes in Physics, vol 706. Springer, Berlin,
Heidelberg
8. Casida ME, Huix-Rotllant M (2012) Annu Rev Phys Chem 63:287
9. Ullrich CA (2012) Time-dependent density-functional theory: concepts and applications. OUP,
Oxford
Preface
ix
use of DFT and TD-DFT methods in the context of quasi-classical surface hopping
non-adiabatic molecular dynamics simulations is given in Chap. 10 on p. 415,
where the inability of the current linear response TD-DFT in the adiabatic approximation to describe properly the real crossings between the ground and excited
electronic sates, the so-called conical intersections, was identified as the major
cause of spurious predictions for the photodynamics of excited states. This inability
of the standard TD-DFT to describe the conical intersections was analyzed further
in the following chapter (p. 445), where approaches represented by the spin-flip
TD-DFT and ensemble DFT methodologies were proposed as viable alternative to
the conventional TD-DFT calculations.
It is our sincere belief that these chapters, written by renowned experts in
quantum molecular and condensed phase theory and computational spectroscopy,
present the most contemporary state of affairs in the field of application of density
functional theory to the description of excited electronic states and lay down
guidelines for future developments, thus assisting the widespread community of
computational quantum scientists in extending the range of applicability and
improving the quality of predictions of this exciting theoretical methodology.
Nicolas Ferre ´
Michael Filatov
Miquel Huix-Rotllant
References
1. Hohenberg P, Kohn W (1964) Phys Rev 136:B864
2. Kohn W, Sham LJ (1965) Phys Rev 140:A1133
3. Runge E, Gross EKU (1984) Phys Rev Lett 52:997
4. Casida ME (1995) In: Chong DP (ed) Recent advances in density functional methods, part
I. World Scientific, Singapore, pp 155–192
5. Gross EKU, Dobson JF, Petersilka M (1996) In: Nalewajski RF (ed) Density functional theory,
Topics in Current Chemistry, vol 181. Springer, Berlin, Heidelberg, pp 81–172
6. Marques MAL, Gross EKU (2004) Annu Rev Phys Chem 55:427
7. Marques MAL, Ullrich CA, Nogueira F, Rubio A, Burke K, Gross EKU (eds) (2006) Timedepended density functional theory, Lecture Notes in Physics, vol 706. Springer, Berlin,
Heidelberg
8. Casida ME, Huix-Rotllant M (2012) Annu Rev Phys Chem 63:287
9. Ullrich CA (2012) Time-dependent density-functional theory: concepts and applications. OUP,
Oxford
Preface
ix