Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals
نویسندگان
چکیده
منابع مشابه
Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals
We explore the simplification of widely used meta-generalized-gradient approximation (mGGA) exchangecorrelation functionals to the Laplacian level of refinement by use of approximate kinetic-energy density functionals (KEDFs). Such deorbitalization is motivated by the prospect of reducing computational cost while recovering a strictly Kohn-Sham local potential framework (rather than the usual g...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 2017
ISSN: 2469-9926,2469-9934
DOI: 10.1103/physreva.96.052512