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Density functional theory for d ‐ and f ‐electron materials and compounds
Author(s) -
Mattsson Ann E.,
Wills John M.
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25097
Subject(s) - density functional theory , dirac (video compression format) , orbital free density functional theory , scheme (mathematics) , physics , electron , hybrid functional , dirac equation , spin (aerodynamics) , functional theory , quantum mechanics , kohn–sham equations , mathematics , mathematical analysis , neutrino , thermodynamics
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.