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Expeditious Stochastic Approach for MP2 Energies in Large Electronic Systems
Daniel Neuhauser1, Eran Rabani2, Roi Baer3
1Department of Chemistry and Biochemistry, University of California, Los Angeles, California, 90095, United States.
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.
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