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Time-dependent current-density functional theory for generalized open quantum systems
Author(s) -
Joel Yuen-Zhou,
César A. Rodríguez-Rosario,
Alán AspuruGuzik
Publication year - 2009
Publication title -
physical chemistry chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.053
H-Index - 239
eISSN - 1463-9084
pISSN - 1463-9076
DOI - 10.1039/b903064f
Subject(s) - hamiltonian (control theory) , scheme (mathematics) , quantum , current (fluid) , statistical physics , domain (mathematical analysis) , context (archaeology) , physics , density functional theory , open system (computing) , topology (electrical circuits) , computer science , mathematics , quantum mechanics , mathematical optimization , mathematical analysis , paleontology , software , combinatorics , biology , thermodynamics , programming language
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.

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