Issue 22, 2009

Time-dependent current-density functional theory for generalized open quantum systems

Abstract

In this article, we prove the one-to-one correspondence between vector potentials and particle and current densities in the context of master equations with arbitrary memory kernels, therefore extending time-dependent current-density functional theory (TD-CDFT) to the domain of generalized many-body open quantum systems (OQS). We also analyse the issue of A-representability for the Kohn–Sham (KS) scheme proposed by D’Agosta and Di Ventra for Markovian OQS [Phys. Rev. Lett. 2007, 98, 226403] and discuss its domain of validity. We suggest ways to expand their scheme, but also propose a novel KS scheme where the auxiliary system is both closed and non-interacting. This scheme is tested numerically with a model system, and several considerations for the future development of functionals are indicated. Our results formalize the possibility of practising TD-CDFT in OQS, hence expanding the applicability of the theory to non-Hamiltonian evolutions.

Graphical abstract: Time-dependent current-density functional theory for generalized open quantum systems

Article information

Article type
Paper
Submitted
13 Feb 2009
Accepted
31 Mar 2009
First published
11 May 2009

Phys. Chem. Chem. Phys., 2009,11, 4509-4522

Time-dependent current-density functional theory for generalized open quantum systems

J. Yuen-Zhou, C. Rodríguez-Rosario and A. Aspuru-Guzik, Phys. Chem. Chem. Phys., 2009, 11, 4509 DOI: 10.1039/B903064F

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