Expeditious Stochastic Approach for MP2 Energies in Large Electronic Systems.

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… (More)
DOI: 10.1021/ct300946j

3 Figures and Tables

Topics

  • Presentations referencing similar topics