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Projector Monte Carlo method based on Slater determinants: a new sampling method for singlet state calculations

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Abstract

A new sampling method is proposed for projector Monte Carlo (PMC) calculations based on Slater determinants (SD) in singlet states. Using the symmetry of the α and β electron determinants, the number of configurations to be considered can be about one-half of the original sampling. We applied the new sampling to the PMC-SD calculations of the H2O molecule in the ground state. The results were always improved by the new sampling method both for the equilibrium and for bond-stretched structures.

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Acknowledgments

This work was supported by a Grant-in-Aid for the Next Generation Super Computing Project (Nanoscience Program), specially Promoted Research, and Young Scientists (B) from MEXT of Japan. Some calculations were performed at the Research Center for Computational Science, Okazaki, Japan.

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Authors and Affiliations

  1. Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki, 444-8585, Japan

    Yuhki Ohtsuka & Shigeru Nagase

Authors
  1. Yuhki Ohtsuka
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  2. Shigeru Nagase
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Correspondence to Yuhki Ohtsuka.

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Dedicated to Professor Shigeru Nagase on the occasion of his 65th birthday and published as part of the Nagase Festschrift Issue.

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Ohtsuka, Y., Nagase, S. Projector Monte Carlo method based on Slater determinants: a new sampling method for singlet state calculations. Theor Chem Acc 130, 501–505 (2011). https://doi.org/10.1007/s00214-011-1030-9

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  • DOI: https://doi.org/10.1007/s00214-011-1030-9

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