Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 9, Issue 1, Pages 24-27Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct300946j
Keywords
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Funding
- NSF [CHE-1112500]
- U.S.-Israel Binational Foundation (BSF)
- Israel Science Foundation [611/11]
- Direct For Mathematical & Physical Scien [1112500] Funding Source: National Science Foundation
- Division Of Chemistry [1112500] Funding Source: National Science Foundation
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A fast stochastic method for calculating the second order Moller-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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