2. Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids

  1. Dr. Audrius Alkauskas3,4,5,
  2. Prof. Dr. Peter Deák6,
  3. Prof. Dr. Jörg Neugebauer7,
  4. Prof. Dr. Alfredo Pasquarello4,5,8 and
  5. Prof. Dr. Chris G. Van de Walle9
  1. William D. Parker1,
  2. John W. Wilkins1 and
  3. Richard G. Hennig2

Published Online: 18 JUN 2011

DOI: 10.1002/9783527638529.ch2

Advanced Calculations for Defects in Materials: Electronic Structure Methods

Advanced Calculations for Defects in Materials: Electronic Structure Methods

How to Cite

Parker, W. D., Wilkins, J. W. and Hennig, R. G. (2011) Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids, in Advanced Calculations for Defects in Materials: Electronic Structure Methods (eds A. Alkauskas, P. Deák, J. Neugebauer, A. Pasquarello and C. G. Van de Walle), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527638529.ch2

Editor Information

  1. 3

    EPFL 58, IPMC LSME, MX 136, Batiment MXC 12, 1015 Lausanne, Schweiz

  2. 4

    Ecole Polytechnique Fédérale de Lausanne (EPFL), Institute of Theoretical Physics, 1015 Lausanne, Switzerland

  3. 5

    Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), 1015 Lausanne, Switzerland

  4. 6

    Universität Bremen, Bremen Center for Computational Materials Science, Am Fallturm 1, Otto-Hahn-Allee 1, 28359 Bremen, Germany

  5. 7

    Fritz-Haber-Institut, Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Str. 1, 40237 Düsseldorf, Germany

  6. 8

    EPFL-SB-ITP-CSEA, Station 3/ PH H2 467, 1015 Lausanne, Schweiz

  7. 9

    Materials Department, University of California, Santa Barbara, CA 93106-5050, USA

Author Information

  1. 1

    The Ohio State University, Department of Physics, 191 W. Woodruff Ave., Columbus, OH 43210, USA

  2. 2

    Cornell University, Department of Materials Science and Engineering, 126 Bard Hall, Ithaca, NY 14853-1501, USA

Publication History

  1. Published Online: 18 JUN 2011
  2. Published Print: 20 APR 2011

ISBN Information

Print ISBN: 9783527410248

Online ISBN: 9783527638529

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Keywords:

  • interstitials;
  • point defects;
  • quantum Monte Carlo methods;
  • silicon

Summary

This chapter contains sections titled:

  • Introduction

  • Quantum Monte Carlo Method

  • Review of Previous DMC Defect Calculations

  • Results

  • Conclusion

  • References