Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller-Plesset Perturbation Theory.

Autor: Takeshita TY; Department of Chemistry, University of California Berkeley , Berkeley, California 94720, United States.; Materials Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States., de Jong WA; Computational Research Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States., Neuhauser D; Department of Chemistry and Biochemistry, University of California , Los Angeles, California 90095, United States., Baer R; Fritz Harber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem , Jerusalem 91904, Israel., Rabani E; Department of Chemistry, University of California Berkeley , Berkeley, California 94720, United States.; Materials Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States.; The Sackler Center for Computational Molecular Science, Tel Aviv University , Tel Aviv 69978, Israel.
Jazyk: angličtina
Zdroj: Journal of chemical theory and computation [J Chem Theory Comput] 2017 Oct 10; Vol. 13 (10), pp. 4605-4610. Date of Electronic Publication: 2017 Sep 15.
DOI: 10.1021/acs.jctc.7b00343
Abstrakt: A stochastic orbital approach to the resolution of identity (RI) approximation for 4-index electron repulsion integrals (ERIs) is presented. The stochastic RI-ERIs are then applied to second order Møller-Plesset perturbation theory (MP2) utilizing a multiple stochastic orbital approach. The introduction of multiple stochastic orbitals results in an O(N AO 3 ) scaling for both the stochastic RI-ERIs and stochastic RI-MP2, N AO being the number of basis functions. For a range of water clusters we demonstrate that this method exhibits a small prefactor and observed scalings of O(N e 2.4 ) for total energies and O(N e 3.1 ) for forces (N e being the number of correlated electrons), outperforming MP2 for clusters with as few as 21 water molecules.
Databáze: MEDLINE
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