4. Accelerating GW Calculations with Optimal Polarizability Basis

  1. Dr. Audrius Alkauskas4,5,6,
  2. Prof. Dr. Peter Deák7,
  3. Prof. Dr. Jörg Neugebauer8,
  4. Prof. Dr. Alfredo Pasquarello5,6,9 and
  5. Prof. Dr. Chris G. Van de Walle10
  1. Paolo Umari1,
  2. Xiaofeng Qian2,
  3. Nicola Marzari2,
  4. Geoffrey Stenuit1,
  5. Luigi Giacomazzi1,3 and
  6. Stefano Baroni1,3

Published Online: 18 JUN 2011

DOI: 10.1002/9783527638529.ch4

Advanced Calculations for Defects in Materials: Electronic Structure Methods

Advanced Calculations for Defects in Materials: Electronic Structure Methods

How to Cite

Umari, P., Qian, X., Marzari, N., Stenuit, G., Giacomazzi, L. and Baroni, S. (2011) Accelerating GW Calculations with Optimal Polarizability Basis, 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.ch4

Editor Information

  1. 4

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

  2. 5

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

  3. 6

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

  4. 7

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

  5. 8

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

  6. 9

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

  7. 10

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

Author Information

  1. 1

    CNR-IOM DEMOCRITOS, Theory@Elettra Group, s.s. 14 km 163.5 in Area Science Park, 34149 Basovizza (Trieste), Italy

  2. 2

    Massachusetts Institute of Technology, Department of Materials Science and Engineering, 77 Massachusetts Avenue, Cambridge, MA 02139, USA

  3. 3

    SISSA – Scuola Internazionale, Superiore di Studi Avanzati, via Bonomea 265, 34126 Trieste, Italy

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:

  • density functional theory;
  • GW approximation;
  • silicon nitride

Summary

This chapter contains sections titled:

  • Introduction

  • The GW Approximation

  • The Method: Optimal Polarizability Basis

  • Implementation and Validation

  • Example: Point Defects in a-Si3N4

  • Conclusions

  • References