title: Time-dependent density functional theory for open quantum systems with unitary propagation.
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.
authors.affiliation: Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, 02138, Cambridge, Massachusetts, USA.
authors.forename: Joel
authors.initials: J
authors.lastname: Yuen-Zhou
authors.forename: David G
authors.initials: DG
authors.lastname: Tempel
authors.forename: César A
authors.initials: CA
authors.lastname: Rodríguez-Rosario
authors.forename: Alán
authors.initials: A
authors.lastname: Aspuru-Guzik