Expeditious stochastic approach for MP2 energies in large electronic systems

2012/10/31 by Neuhauser, Daniel, Rabani, Eran, Baer, Roi · 3 citations
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Other Condensed Matter (cond-mat.other)

paper · doi:10.48550/arxiv.1210.8279

Abstract

A fast stochastic method for calculating the 2nd 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 of thousands electrons using hydrogen passivated silicon spherical nanocrystals represented on a real space grids, much beyond capabilities of present day MP2 implementations.

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• Large-scale stochastic propagation method beyond the sequential approach
• Noise-reduced stochastic resolution of identity to CC2 for large-scale calculations via tensor hypercontraction
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