A guided stochastic energy-domain formulation of the second order Møller-Plesset perturbation theory

2013/10/20 by Ge, Qinghui, Gao, Yi, Baer, Roi +2 · 2 citations
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences

paper · doi:10.48550/arxiv.1310.5366

Abstract

We develop an alternative formulation in the energy-domain to calculate the second order Møller-Plesset (MP2) perturbation energies. The approach is based on repeatedly choosing four random energies using a non-separable guiding function, filtering four random orbitals at these energies, and averaging the resulting Coulomb matrix elements to obtain a statistical estimate of the MP2 correlation energy. In contrast to our time-domain formulation, the present approach is useful for both quantum chemistry and real-space/plane wave basis sets. The scaling of the MP2 calculation is roughly linear with system size, providing a useful tool to study dispersion energies in large systems. This is demonstrated on a structure of 64 fullerenes within the SZ basis as well as on silicon nanocrystals using real-space grids.

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