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arxiv: 1210.8279 · v2 · pith:7ZQ5ZSIOnew · submitted 2012-10-31 · ⚛️ physics.chem-ph · cond-mat.other

Expeditious stochastic approach for MP2 energies in large electronic systems

classification ⚛️ physics.chem-ph cond-mat.other
keywords stochasticsystemsapproachelectronslargemethodabilitiesamenable
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A fast stochastic method for calculating the 2nd order M{\o}ller-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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