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A Variational Framework for Spectral Approximations of Kohn–Sham Density Functional Theory

Wang, Xin-Cindy and Blesgen, Thomas and Bhattacharya, Kaushik and Ortiz, Michael (2016) A Variational Framework for Spectral Approximations of Kohn–Sham Density Functional Theory. Archive for Rational Mechanics and Analysis, 221 (2). pp. 1035-1075. ISSN 0003-9527. https://resolver.caltech.edu/CaltechAUTHORS:20160523-075651915

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Abstract

We reformulate the Kohn–Sham density functional theory (KSDFT) as a nested variational problem in the one-particle density operator, the electrostatic potential and a field dual to the electron density. The corresponding functional is linear in the density operator and thus amenable to spectral representation. Based on this reformulation, we introduce a new approximation scheme, termed spectral binning, which does not require smoothing of the occupancy function and thus applies at arbitrarily low temperatures. We prove convergence of the approximate solutions with respect to spectral binning and with respect to an additional spatial discretization of the domain.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1007/s00205-016-0978-yDOIArticle
ORCID:
AuthorORCID
Wang, Xin-Cindy0000-0003-3854-4831
Bhattacharya, Kaushik0000-0003-2908-5469
Ortiz, Michael0000-0001-5877-4824
Additional Information:© 2016 Springer Berlin Heidelberg.
Group:GALCIT
Issue or Number:2
Record Number:CaltechAUTHORS:20160523-075651915
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20160523-075651915
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:67244
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:23 May 2016 18:57
Last Modified:24 Feb 2020 10:30

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