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A Local Hybrid Exchange Functional Approximation from First Principles
[post]
2022
unpublished
Local hybrid functionals are a more flexible class of density functional approximations allowing for a position-dependent admixture of exact exchange. This additional flexibility, however, comes with a more involved mathematical form and a more complicated design. A common denominator for previously constructed local hybrid funtionals is usage of thermochemical benchmark data to construct these functionals. Herein, we design a local hybrid functional without relying on benchmark data. Instead,
doi:10.26434/chemrxiv-2022-8vv6t
fatcat:723g22k7kva7tigahutr6r7xf4