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Title: Density functional theory for d- and f-electron materials and compounds

Abstract

Here, the fundamental requirements for a computationally tractable Density Functional Theory-based method for relativistic f- and (nonrelativistic) d-electron materials and compounds are presented. The need for basing the Kohn–Sham equations on the Dirac equation is discussed. The full Dirac scheme needs exchange-correlation functionals in terms of four-currents, but ordinary functionals, using charge density and spin-magnetization, can be used in an approximate Dirac treatment. The construction of a functional that includes the additional confinement physics needed for these materials is illustrated using the subsystem-functional scheme. If future studies show that a full Dirac, four-current based, exchange-correlation functional is needed, the subsystem functional scheme is one of the few schemes that can still be used for constructing functional approximations. © 2016 Wiley Periodicals, Inc.

Authors:
 [1];  [2]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1246334
Alternate Identifier(s):
OSTI ID: 1321776
Report Number(s):
SAND-2016-0047J; LA-UR-16-21039
Journal ID: ISSN 0020-7608; 617545
Grant/Contract Number:  
AC04-94AL85000; AC52-06NA25396
Resource Type:
Accepted Manuscript
Journal Name:
International Journal of Quantum Chemistry
Additional Journal Information:
Journal Volume: 49; Journal Issue: 6; Journal ID: ISSN 0020-7608
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS AND COMPUTING; density functional theory; d- and f-electron materials

Citation Formats

Mattson, Ann E., and Wills, John M.. Density functional theory for d- and f-electron materials and compounds. United States: N. p., 2016. Web. https://doi.org/10.1002/qua.25097.
Mattson, Ann E., & Wills, John M.. Density functional theory for d- and f-electron materials and compounds. United States. https://doi.org/10.1002/qua.25097
Mattson, Ann E., and Wills, John M.. Fri . "Density functional theory for d- and f-electron materials and compounds". United States. https://doi.org/10.1002/qua.25097. https://www.osti.gov/servlets/purl/1246334.
@article{osti_1246334,
title = {Density functional theory for d- and f-electron materials and compounds},
author = {Mattson, Ann E. and Wills, John M.},
abstractNote = {Here, the fundamental requirements for a computationally tractable Density Functional Theory-based method for relativistic f- and (nonrelativistic) d-electron materials and compounds are presented. The need for basing the Kohn–Sham equations on the Dirac equation is discussed. The full Dirac scheme needs exchange-correlation functionals in terms of four-currents, but ordinary functionals, using charge density and spin-magnetization, can be used in an approximate Dirac treatment. The construction of a functional that includes the additional confinement physics needed for these materials is illustrated using the subsystem-functional scheme. If future studies show that a full Dirac, four-current based, exchange-correlation functional is needed, the subsystem functional scheme is one of the few schemes that can still be used for constructing functional approximations. © 2016 Wiley Periodicals, Inc.},
doi = {10.1002/qua.25097},
journal = {International Journal of Quantum Chemistry},
number = 6,
volume = 49,
place = {United States},
year = {2016},
month = {2}
}

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