Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics

Details Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics

2004-11-09

arxiv.org/abs/physics/0411104v2

Physics

Chemical Physics

9 pages, 8 figures. Minor changes in content wrt older version

Scientific paper

10.1140/epjd/e2005-00079-7

A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional theory (TDDFT) around a suitable reference density. We show that the inclusion of the second order term renders the method a self-consistent scheme and improves the calculated optical spectra of molecules by a proper treatment of the coupled response. In the application to ion-fullerene collisions, the inclusion of self-consistency is found to be crucial for a correct description of the charge transfer between projectile and target. For a model of the photoreceptor in retinal proteins, nonadiabatic molecular dynamics simulations are performed and reveal problems of TDDFT in the prediction of intra-molecular charge transfer excitations.

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