Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation
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: The Journal of Physical Chemistry Letters
سال: 2020
ISSN: 1948-7185,1948-7185
DOI: 10.1021/acs.jpclett.0c02405