Time dependent density functional theory for nonadiabatic electronic dynamics

Details Time dependent density functional theory for nonadiabatic electronic dynamics Time dependent density functional theory for nonadiabatic electronic dynamics

2009-01-10

arxiv.org/abs/0901.1344v1

Phys. Rev. Lett. 102, 053002 (2009)

Physics

Condensed Matter

Materials Science

10 pgs. manuscript. Accepted for publication, Physical Review Letters

Scientific paper

10.1103/PhysRevLett.102.053002

We show that the time dependent single electron, nuclear density matrix of an interacting electronic system coupled to nuclear degrees of freedom can be exactly reproduced by that of an electronic system with arbitrarily specified electron-electron interactions coupled to the same nuclear degrees of freedom, given the initial density matrix of the interacting system. This formalism enables the construction of rigorous time dependent density functional theories to study nonadiabatic electronic dynamics. We obtain the Runge-Gross and Van Leeuwen theorems as special cases in the adiabatic limit.

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