Introduction

The Non-adiabatic Quantum Molecular Dynamics (NA-QMD) is an ab initio method to describe the combined dynamics of excited electrons and nuclei in finite atomic many-body systems. This method has been developed, permanently extended and applied by us during the last years.
The approach is based on classical molecular dynamics for the nuclei self-consistently coupled with time-dependent density functional theory for the electrons. When electronic excitations are switched off, the NA-QMD formalism reduces to its adiabatic limit called Quantum Molecular Dynamics (QMD).

The numerical implementation of QMD and NA-QMD, which is called DyMol, is based on a basis expansion of the electronic Kohn-Sham functions and allows the simultaneous description of all electrons, e.g. strongly bound core electrons, weakly bound valence electrons and free electrons. Another advantage of the basis expansion is the freedom to trade accuracy against computational effort by using different basis sizes. Currently available exchange-correlation functionals are the exact Hartree-Fock exchange, L(S)DA and LDA with self interaction correction.

NA-QMD and QMD allow to study the structure and dynamics of atomic, molecular and cluster systems in a wide range of scenarios:

H2+	C2H4	C120
Structure properties geometry optimization charge population analysis electron localization function (ELF) vibrational state analysis (normal modes) optical absorption spectra, etc.	Dynamics in laser fields excitation, relaxation, fragmentation ionization alignment isomerization control pump-probe, etc.	Dynamics in collisions excitation, relaxation, fragmentation charge transfer fusion, deep inelastic scattering multifragmentation, atomization, etc.

Hint: We recommend VLC to play the "molecular movie" samples (mpg-files) on this website.