Time-Dependent Density Functional Theory for Open Quantum Systems with Unitary Propagation
Materials Science
2011-02-09 v3 Chemical Physics
Quantum Physics
Abstract
We extend the Runge-Gross theorem for a very general class of Markovian and non-Markovian 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, thus placing the interactions between the particles of the system and the coupling to the environment on the same footing. A Markovian bath functional inspired by the theory of nonlinear Schrodinger equations is suggested, which can be readily implemented in currently existing real-time codes. Finally, calculations on a helium model system are presented.
Keywords
Cite
@article{arxiv.0902.4505,
title = {Time-Dependent Density Functional Theory for Open Quantum Systems with Unitary Propagation},
author = {Joel Yuen-Zhou and David G. Tempel and César Rodríguez-Rosario and Alán Aspuru-Guzik},
journal= {arXiv preprint arXiv:0902.4505},
year = {2011}
}
Comments
5 pages