A Local Hybrid Functional with Wide Applicability and Good Balance between (De)Localization and Left-Right Correlation
| Autor: | Robin Grotjahn, Simon Gückel, Alexei V. Arbuznikov, Matthias Haasler, Martin Kaupp, Toni M. Maier |
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| Rok vydání: | 2020 |
| Předmět: | |
| Zdroj: | Journal of chemical theory and computation. 16(9) |
| ISSN: | 1549-9626 |
| Popis: | A new local hybrid functional, LH20t, with a position-dependent exact-exchange admixture governed by a simple local mixing function (g(r) = b·τW(r)/τ(r)), combined with gradient-corrected (PBE) exc... |
| Databáze: | OpenAIRE |
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