Time-dependent density functional theory for open quantum systems with unitary propagation

Phys Rev Lett. 2010 Jan 29;104(4):043001. doi: 10.1103/PhysRevLett.104.043001. Epub 2010 Jan 25.

Abstract

We extend the Runge-Gross theorem for a very general class of open quantum systems under weak assumptions about the nature of the bath and its coupling to the system. We show that for Kohn-Sham (KS) time-dependent density functional theory, it is possible to rigorously include the effects of the environment within a bath functional in the KS potential. A Markovian bath functional inspired by the theory of nonlinear Schrödinger equations is suggested, which can be readily implemented in currently existing real-time codes. Finally, calculations on a helium model system are presented.