Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals
نویسندگان
چکیده
منابع مشابه
Ab initio pseudopotentials for orbital-free density functionals
– A method for producing pseudopotentials from first principles for use with orbitalfree density functionals is presented. In several metallic systems, the orbital-free approach reproduces the results of Kohn-Sham calculations with non-local pseudopotentials with considerably less computational effort. There has been a revitalization of interest in the use of orbital-free density functionals fo...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2020
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.0c00292