Theory of Excitation Broadening Using Time-Dependent Density Functional Theory for Open Quantum Systems

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Theory of Excitation Broadening Using Time-Dependent Density Functional Theory for Open Quantum Systems

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Title: Theory of Excitation Broadening Using Time-Dependent Density Functional Theory for Open Quantum Systems
Author: Tempel, David G.; Aspuru-Guzik, Alan

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Citation: Tempel, David G., and Alán Aspuru-Guzik. Forthcoming. Theory of excitation broadening using time-dependent density functional theory for open quantum systems.
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Abstract: The Casida equations of linear response TDDFT are extended to calculate linear spectra of open quantum systems evolving according to a Markovian master equation. By mapping a many-body open quantum system onto an open, non-interacting Kohn-Sham system, extrinsic line broadening due to electron-bath coupling can be described exactly within TDDFT. The structure of the resulting matrix equations are analyzed for the generic case of electrons linearly coupled to a harmonic bath within Redfield theory. An approximate form of the exchange-correlation kernel based on first-order G\"orling-Levy perturbation theory is derived.
Published Version: http://arxiv.org/abs/1004.0189v1
Terms of Use: This article is made available under the terms and conditions applicable to Open Access Policy Articles, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#OAP
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:4657437
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