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MCML : Combining physical constraints with experimental data for a multi‐purpose meta‐generalized gradient approximation
Author(s) -
Brown Kristopher,
Maimaiti Yasheng,
Trepte Kai,
Bligaard Thomas,
Voss Johannes
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26732
Subject(s) - kinetic energy , density functional theory , statistical physics , local density approximation , quantum , materials science , physics , mathematics , computer science , thermodynamics , computational chemistry , chemistry , quantum mechanics
The predictive power of density functional theory for materials properties can be improved without increasing the overall computational complexity by extending the generalized gradient approximation (GGA) for electronic exchange and correlation to density functionals depending on the electronic kinetic energy density in addition to the charge density and its gradient, resulting in a meta‐GGA. Here, we propose an empirical meta‐GGA model that is based both on physical constraints and on experimental and quantum chemistry reference data. The resulting optimized meta‐GGA MCML yields improved surface and gas phase reaction energetics without sacrificing the accuracy of bulk property predictions of existing meta‐GGA approaches.