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

Tyler Y. Takeshita*, Wibe A. De Jong, Daniel Neuhauser, Roi Baer, Eran Rabani

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

28 Scopus citations

Abstract

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.

Original languageAmerican English
Pages (from-to)4605-4610
Number of pages6
JournalJournal of Chemical Theory and Computation
Volume13
Issue number10
DOIs
StatePublished - 10 Oct 2017

Bibliographical note

Publisher Copyright:
© 2017 American Chemical Society.

Fingerprint

Dive into the research topics of 'Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller-Plesset Perturbation Theory'. Together they form a unique fingerprint.

Cite this