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Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange
Francisco A Delesma1, Gerald Geudtner2, Daniel Mejía-Rodríguez2
1Programa de Doctorado en Nanociencias y Nanotecnología , CINVESTAV, Av. Instituto Politécnico Nacional , 2508, A.P. 14-740, Ciudad de México 07000 , México.
Abstract:
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.
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