Regensburg 2013 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 8: Poster: New Instruments and Methods
CPP 8.13: Poster
Montag, 11. März 2013, 17:30–19:30, Poster C
First-principles calculation of non-adiabatic coupling vector — Pavel Jelinek1, Enrique Abad2, •Vladimír Zobač1, Prokop Hapala1, James Lewis3, and José Ortega2 — 1Institute of Physics of the Czech Academy of Science, Prague, Czech Republic — 2Universidad Autónoma de Madrid, Madrid, Spain — 3West Virginia University, Morgantown, United States
Many of the chemical reactions and physical phenomena going beyond the Born-Oppeinheimer approximation (B-O) are not possible to describe by conventionally first principles Molecular dynamics (MD) within (B-O) approximation. These phenomena need to describe not only ground state potential energy surface (PES), but also the excited one. The central quantity of such simulations is nonadiabatics-coupling vector (NAC), which allow us to describe correctly MD of the excited states.
The direct calculation of NAC based on local-orbital density functional theory has been recently implemented into Firaball code [1] together with time dependent Kohn-Sham dynamics within fewest switches surface hopping approximation [2,3] . Here we describe computationally efficient algorithm. We will present several cases of studies to demonstrate applications of this technique.
[1] J.P. Lewis et al, Phys. Stat. Sol. B, 248, 1989 (2011) [2] J. C. Tully, J. Chem. Phys. 93, 1061 (1990); C.F. Craig et al, Phys. Rev. Lett. 95, 163001 (2005). [3] N. L. Doltsinis. in John von Neumann Institute for Computing (NIC) Series (ed. J. Grotendorst, D. M., and A. Muramatsu) 377-397 (2002).