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

• Published in: Journal of chemical theory and computation Vol. 13; no. 10; pp. 4605 - 4610
• Main Authors: Takeshita, Tyler Y, de Jong, Wibe A, Neuhauser, Daniel, Baer, Roi, Rabani, Eran
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 10.10.2017
• Subjects: Basis functions; Chemistry; Clusters; Eris (dwarf planet); INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Molecular chains; Perturbation theory; Physics; Water chemistry

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 introduc...