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

Mattson, Ann E.; Wills, John M.

doi:10.1002/qua.25097

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

Journal Article · Thu Feb 11 23:00:00 EST 2016 · International Journal of Quantum Chemistry

DOI:https://doi.org/10.1002/qua.25097· OSTI ID:1246334

Mattson, Ann E. ^[1]; Wills, John M. ^[2]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1246334

Alternate ID(s):: OSTI ID: 1321776

Report Number(s):: SAND--2016-0047J; 617545

Journal Information:: International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 6 Vol. 49; ISSN 0020-7608

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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