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Practical Aspects of Computational Chemistry I pp 255–292Cite as

Practical Aspects of Quantum Monte Carlo for the Electronic Structure of Molecules

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Abstract

A family of quantum chemical methods under the common name “quantum Monte Carlo” are reviewed. QMC is one of the most powerful theoretical frameworks that can be applied to the problems of electronic structure theory. Theoretical and practical aspects of variational Monte Carlo and diffusion Monte Carlo approaches are discussed in detail due to their computational feasibility, robustness and quality of results. Several factors that contribute to the systematic improvement of the accuracy of QMC calculations are considered, including selection of accurate and flexible forms of the trial wave function and strategies for optimizing parameters within these trial functions. We also provide an analysis of the scaling properties that govern the growth of computational expense of QMC simulations for molecules of increasing size. Linear scaling algorithms for QMC are emphasized. Consideration of parallel efficiency is especially important in the view of proliferation of high-performance computing facilities, where the potential of QMC can be used to its fullest.

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Acknowledgements

WAL was supported by the Director, Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division of the US Department of Energy, under Contract No. DE-AC03-76 F00098. DYZ was supported by the National Science Foundation under grant NSF CHE-0809969.

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Authors and Affiliations

  1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, CA, 94720-1460, USA

    Dmitry Yu. Zubarev, Brian M. Austin & William A. Lester Jr.

  2. National Energy Research Scientific Computing, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA

    Brian M. Austin

  3. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA

    William A. Lester Jr.

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  1. Dmitry Yu. Zubarev
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  3. William A. Lester Jr.
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Correspondence to William A. Lester Jr. .

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  1. Department of Chemistry, Jackson State University, 17910, P.O. Box 17910, 1400 Lynch St., Jackson, 39217, Mississippi, USA

    Jerzy Leszczynski

  2. Dept. Chemistry, Jackson State University, J. R. Lynch St. 1325, Jackson, 39217, Mississippi, USA

    Manoj K. K. Shukla

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Zubarev, D.Y., Austin, B.M., Lester, W.A. (2011). Practical Aspects of Quantum Monte Carlo for the Electronic Structure of Molecules. In: Leszczynski, J., Shukla, M.K. (eds) Practical Aspects of Computational Chemistry I. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0919-5_9

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