Expeditious Stochastic Approach for MP2 Energies in Large Electronic Systems.
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- Journal of chemical theory and computation
دوره 9 1 شماره
صفحات -
تاریخ انتشار 2013