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Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller-Plesset Perturbation Theory.
J Chem Theory Comput ; 13(10): 4605-4610, 2017 Oct 10.
Artigo em Inglês | MEDLINE | ID: mdl-28914534
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(NAO3) scaling for both the stochastic RI-ERIs and stochastic RI-MP2, NAO 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(Ne2.4) for total energies and O(Ne3.1) for forces (Ne being the number of correlated electrons), outperforming MP2 for clusters with as few as 21 water molecules.





Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: J Chem Theory Comput Ano de publicação: 2017 Tipo de documento: Artigo País de afiliação: Estados Unidos