Thursday, November 1, 2012

1210.8279 (Daniel Neuhauser et al.)

Expeditious stochastic approach for MP2 energies in large electronic

Daniel Neuhauser, Eran Rabani, Roi Baer
A fast stochastic method for calculating the 2nd order M{\o}ller-Plesset (MP2) correction to the correlation energy of a large system 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 Monte Carlo (MC) sampling. We demonstrate the method on a model system of a linear semiconducting chain, and find that it is faster than a full-summation approach once the system size reaches 200-600 electrons, depending on the target accuracy. The method is applicable to grid-based calculations and thus, is not limited to low dimensional systems.
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