Time-Dependent Current-Density Functional Theory for Generalized Open Quantum Systems

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Time-Dependent Current-Density Functional Theory for Generalized Open Quantum Systems

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Title: Time-Dependent Current-Density Functional Theory for Generalized Open Quantum Systems
Author: Aspuru-Guzik, Alan; Yuel-Zhou, Joel; Rodriquez-Rosario, Cesar

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Citation: Yuel-Zhou, Joel, Cesar Rodriquez-Rosario, and Alan Aspuru-Guzik. 2009. Time-dependent current-density functional theory for generalized open quantum systems. Physical Chemistry Chemical Physics 11:4509-4522.
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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.
Published Version: doi:10.1039/b903064f
Terms of Use: This article is made available under the terms and conditions applicable to Other Posted Material, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#LAA
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:8344109
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