Computational Complexity of Time-Dependent Density Functional Theory

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Computational Complexity of Time-Dependent Density Functional Theory

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Title: Computational Complexity of Time-Dependent Density Functional Theory
Author: Whitfield, J; Yung, M-H; Tempel, David Gabriel; Boixo, S; Aspuru-Guzik, Alan

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Citation: Whitfield, J D, M-H Yung, D G Tempel, S Boixo, and A Aspuru-Guzik. 2014. Computational Complexity of Time-Dependent Density Functional Theory. New Journal of Physics 16, no. 8: 083035.
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Abstract: Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence of a fictitious non-interacting system (known as the Kohn–Sham system), which can reproduce the one-electron reduced probability density of the actual system. We build upon these works and show that on the interior of the domain of existence, the Kohn–Sham system can be efficiently obtained given the time-dependent density. We introduce a V-representability parameter which diverges at the boundary of the existence domain and serves to quantify the numerical difficulty of constructing the Kohn–Sham potential. For bounded values of V-representability, we present a polynomial time quantum algorithm to generate the time-dependent Kohn–Sham potential with controllable error bounds.
Published Version: doi:10.1088/1367-2630/16/8/083035
Other Sources: http://arxiv.org/pdf/1310.1428v1.pdf
http://www.researchgate.net/profile/James_Whitfield5/publication/257409696_Computational_complexity_of_time-dependent_density_functional_theory/links/0046352559e7fc5185000000
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:13454550
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