Article ID Journal Published Year Pages File Type
5389176 Chemical Physics Letters 2007 9 Pages PDF
Abstract
Local hybrid functionals with position-dependent exact-exchange admixtures can provide simultaneously competitive thermochemistry and the correct long-range asymptotic behavior of the potential, even when mixing only local and exact exchange. This has been achieved here by a new type of local mixing functions (Figure) based on the dimensionless density gradient.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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Local hybrid exchange-correlation functionals based on the dimensionless density gradient
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