Expeditious Stochastic Approach for MP2 Energies in Large Electronic Systems
نویسندگان
چکیده
منابع مشابه
Expeditious Stochastic Approach for MP2 Energies in Large Electronic Systems.
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 el...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2012
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct300946j