Citation:
Neuhauser, D. ; Rabani, E. ; Baer, R. Expeditious Stochastic Approach for MP2 Energies in Large Electronic Systems. J. Chem. Theory Comput. 2013, 9 24–27.
 | neuhauser2013.pdf | 1.02 MB |
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.
Notes:
RBaer-Publication
See also: Probabilistic algorithms, Quantum Chemistry
