Density functional theory for d- and f-electron materials and compounds [electronic resource].

Published: Washington, D.C. : United States. National Nuclear Security Administration, 2016.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description: 13 pages : digital, PDF file
Additional Creators: Sandia National Laboratories, United States. National Nuclear Security Administration, and United States. Department of Energy. Office of Scientific and Technical Information

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Summary

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.

Report Numbers

E 1.99:sand--2016-0047j
sand--2016-0047j

Subject(s)

Note

Published through SciTech Connect.
02/12/2016.
"sand--2016-0047j"
"617545"
International Journal of Quantum Chemistry 49 6 ISSN 0020-7608 AM
Ann E. Mattson; John M. Wills.

Funding Information

AC04-94AL85000

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