Time-Dependent Density Functional Theory for Open Quantum Systems with Unitary Propagation

Joel Yuen-Zhou, David G. Tempel, César A. Rodríguez-Rosario, and Alán Aspuru-Guzik
Phys. Rev. Lett. 104, 043001 – Published 25 January 2010

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.

  • Figure
  • Received 25 February 2009

DOI:https://doi.org/10.1103/PhysRevLett.104.043001

©2010 American Physical Society

Authors & Affiliations

Joel Yuen-Zhou1, David G. Tempel2, César A. Rodríguez-Rosario1, and Alán Aspuru-Guzik1

  • 1Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, 02138, Cambridge, Massachusetts, USA
  • 2Department of Physics, Harvard University, 17 Oxford Street, 02138, Cambridge, Massachusetts, USA

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Vol. 104, Iss. 4 — 29 January 2010

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