16. Accurate Kohn–Sham DFT With the Speed of Tight Binding: Current Techniques and Future Directions in Materials Modelling

  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. Patrick R. Briddon1 and
  2. Mark J. Rayson2

Published Online: 18 JUN 2011

DOI: 10.1002/9783527638529.ch16

Advanced Calculations for Defects in Materials: Electronic Structure Methods

Advanced Calculations for Defects in Materials: Electronic Structure Methods

How to Cite

Briddon, P. R. and Rayson, M. J. (2011) Accurate Kohn–Sham DFT With the Speed of Tight Binding: Current Techniques and Future Directions in Materials Modelling, 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.ch16

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

    Newcastle University, School of Electrical, Electronic and Computer Engineering, Newcastle NE1 7RU, UK

  2. 2

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

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;
  • electronic structure;
  • filter diagonalisation;
  • large-scale calculations

Summary

This chapter contains sections titled:

  • Introduction

  • The AIMPRO Kohn–Sham Kernel: Methods and Implementation

  • Functionality

  • Filter Diagonalisation with Localisation Constraints

  • Future Research Directions and Perspectives

  • Conclusions

  • References