Expeditious stochastic approach for MP2 energies in large electronic systems

Daniel Neuhauser, Eran Rabani, Roi Baer

Research output: Contribution to journalArticlepeer-review

Abstract

A fast stochastic method for calculating the second order Møller-Plesset (MP2) correction to the correlation energy of large systems of electrons is presented. The approach is based on reducing the exact summation over occupied and unoccupied states to a time-dependent trace formula amenable to stochastic sampling. We demonstrate the abilities of the method to treat systems with thousands of electrons using hydrogen passivated silicon spherical nanocrystals represented on a real space grid, much beyond the capabilities of present day MP2 implementations.

Original languageEnglish
Pages (from-to)24-27
Number of pages4
JournalJournal of Chemical Theory and Computation
Volume9
Issue number1
DOIs
StatePublished - 8 Jan 2013

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