Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange
| Autor: | Patrizia Calaminici, Daniel Mejía-Rodríguez, Andreas M. Köster, Francisco A. Delesma, Gerald Geudtner |
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| Rok vydání: | 2018 |
| Předmět: |
Work (thermodynamics)
Recurrence relation 010304 chemical physics Gaussian Computation Type (model theory) 01 natural sciences Computer Science Applications Hybrid functional Range (mathematics) symbols.namesake 0103 physical sciences symbols Applied mathematics Physical and Theoretical Chemistry 010306 general physics Linear combination Mathematics |
| Zdroj: | Journal of Chemical Theory and Computation. 14:5608-5616 |
| ISSN: | 1549-9626 1549-9618 |
| DOI: | 10.1021/acs.jctc.8b00436 |
| Popis: | This work presents a variationally fitted long-range exact exchange algorithm that can be used for the computation of range-separated hybrid density functionals in the linear combination of Gaussian type orbital (LCGTO) approximation. The obtained LCGTO energy and gradient expressions are free of four-center integrals and employ modified three-center integral recurrence relations to obtain optimal computational performance. The accuracy and performance of selected range-separated hybrid functionals with variational fitted long-range exact exchange are analyzed and discussed. A parallel implementation is presented and benchmarked. |
| Databáze: | OpenAIRE |
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