Abstract
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.
Original language | English |
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Pages (from-to) | 24-27 |
Number of pages | 4 |
Journal | Journal of Chemical Theory and Computation |
Volume | 9 |
Issue number | 1 |
DOIs | |
State | Published - 8 Jan 2013 |
All Science Journal Classification (ASJC) codes
- Computer Science Applications
- Physical and Theoretical Chemistry