Deorbitalized meta-GGA exchange-correlation functionals in solids
نویسندگان
چکیده
منابع مشابه
Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals.
Meta-generalized gradient approximation (meta-GGA) exchange-correlation density functionals depend on the Kohn-Sham (KS) orbitals through the kinetic energy density. The KS orbitals in turn depend functionally on the electron density. However, the functional dependence of the KS orbitals is indirect, i.e., not given by an explicit expression, and the computation of analytic functional derivativ...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2018
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.98.115161