title: 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 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.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Los Angeles, California, 90095, United States.
authors.forename: Daniel
authors.initials: D
authors.lastname: Neuhauser
authors.affiliation: School of Chemistry, The Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 69978, Israel.
authors.forename: Eran
authors.initials: E
authors.lastname: Rabani
authors.affiliation: Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, Hebrew University, Jerusalem 91904, Israel.
authors.forename: Roi
authors.initials: R
authors.lastname: Baer