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Ge Q, Gao Y, Baer R, et al. A Guided Stochastic Energy-Domain Formulation of the Second Order Møller-Plesset Perturbation Theory. J Phys Chem Lett. 2013;5(1):185-9doi: 10.1021/jz402206m.
Ge, Q., Gao, Y., Baer, R., Rabani, E., & Neuhauser, D. (2014). A Guided Stochastic Energy-Domain Formulation of the Second Order Møller-Plesset Perturbation Theory. The journal of physical chemistry letters, 5(1), 185-9. https://doi.org/10.1021/jz402206m
Ge, Qinghui, et al. "A Guided Stochastic Energy-Domain Formulation of the Second Order Møller-Plesset Perturbation Theory." The journal of physical chemistry letters vol. 5,1 (2014): 185-9. doi: https://doi.org/10.1021/jz402206m
Ge Q, Gao Y, Baer R, Rabani E, Neuhauser D. A Guided Stochastic Energy-Domain Formulation of the Second Order Møller-Plesset Perturbation Theory. J Phys Chem Lett. 2014 Jan 02;5(1):185-9. doi: 10.1021/jz402206m. Epub 2013 Dec 18. PMID: 26276200.
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J Phys Chem Lett. 2014 Jan 02;5(1):185-9. doi: 10.1021/jz402206m. Epub 2013 Dec 18.

A Guided Stochastic Energy-Domain Formulation of the Second Order Møller-Plesset Perturbation Theory.

The journal of physical chemistry letters

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

Affiliations

  1. †Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, United States.
  2. ‡Department of Chemistry, Zhejiang University, 38 Zheda Road, Hangzhou, China, 310027.
  3. §Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.
  4. ?School of Chemistry, The Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 69978, Israel.

PMID: 26276200 DOI: 10.1021/jz402206m

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.

Keywords: MP2; linear scaling; quantum chemistry; stochastic; van der Waals

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