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Quantum Monte Carlo for Electronic Structure

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Practical Aspects of Computational Chemistry

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Abstract

It is anticipated that quantum Monte Carlo methods will experience a tremendous growth in usage with the need for high accuracy in the determination of the electronic structure of atoms, molecules, and solids in increasingly more complicated systems. Complexity arising in biological systems, nanosystems in a variety of geometries, and a range of chemical composition will dictate the use of these methods because they provide the capability of rapid adaptation to large multiprocessor computing environments.

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Acknowledgments

This research was supported by the Director, Office of Science, Office of Basic Energy Sciences, Chemical Sciences Division of the U.S. Department of Energy under Contract No. DE-AC03-76SF00098, and by the U.S. National Science Foundation under grant 0809969. Sect. 15.3.3 was taken from the author’s publication: Austin et al. [35].

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Authors and Affiliations

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

    William A. Lester Jr.

  2. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, 94720, USA

    William A. Lester Jr.

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  1. William A. Lester Jr.
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Correspondence to William A. Lester Jr. .

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Editors and Affiliations

  1. Dept. Chemistry, Jackson State University, J. R. Lynch St. 1325, Jackson, 39217, U.S.A.

    Jerzy Leszczynski

  2. Dept. Chemistry, Jackson State University, J. R. Lynch St. 1325, Jackson, 39217, U.S.A.

    Manoj K. Shukla

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Lester, W.A. (2009). Quantum Monte Carlo for Electronic Structure. In: Leszczynski, J., Shukla, M. (eds) Practical Aspects of Computational Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-2687-3_15

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