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

Qinghui Ge, Yi Gao, Roi Baer, Eran Rabani, Daniel Neuhauser

Research output: Contribution to journalArticlepeer-review

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 nonseparable 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.

Original languageEnglish
Pages (from-to)185-189
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume5
Issue number1
DOIs
StatePublished - 2 Jan 2014

Keywords

  • MP2
  • linear scaling
  • quantum chemistry
  • stochastic
  • van der Waals

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