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Computational Methods in Band Theory

Proceedings of a Conference held at the IBM Thomas J. Watson Research Center, Yorktown Heights, New York, May 14–15, 1970, under the joint sponsorship of IBM and the American Physical Society

  • Conference proceedings
  • © 1971

Overview

Editors:
  1. P. M. Marcus

    1. IBM Thomas J. Watson Research Center, Yorktown Heights, USA

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  2. J. F. Janak

    1. IBM Thomas J. Watson Research Center, Yorktown Heights, USA

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  3. A. R. Williams

    1. IBM Thomas J. Watson Research Center, Yorktown Heights, USA

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Part of the book series: The IBM Research Symposia Series (IRSS)

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Table of contents (45 papers)

  1. Front Matter

    Pages i-xvi
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  2. APW-OPW Methods in the Band Problem

    1. Front Matter

      Pages 1-1
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    2. A Comparison of Different Computer-Oriented Methods for the Energy Bands of Solids

      • John W. D. Connolly
      Pages 3-15

    3. Diagonalization of Hermitian Matrices; Maximization of Speed and Accuracy

      • R. A. Faulkner
      Pages 16-24

    4. An Alternative APW Technique: Theory and Application to Copper

      • Dale Dean Koelling
      Pages 25-32

    5. An RAPW Expanded Basis Set

      • G. Arbman, D. Koelling
      Pages 33-43

    6. New Version of the Modified Augmented-Plane-Wave Method

      • H. Bross, G. Bohn, G. Meister, W. Schubö, H. Stöhr
      Pages 44-58

    7. Gradients of E(\(\overrightarrow k\)) from the APW Determinant

      • J. H. Wood
      Pages 59-62

    8. APW Pseudopotential Form Factors for the Alkali Metals

      • Martin J. G. Lee
      Pages 63-81

    9. Self-Consistent Orthogonalized-PLane-Wave Calculations

      • R. N. Euwema, D. J. Stukel, T. C. Collins
      Pages 82-123

    10. Symmetrization Techniques in Relativistic OPW Energy Band Calculations

      • G. G. Wepfer, T. C. Collins, R. N. Euwema, D. J. Stukel
      Pages 124-143

    11. Some Notes on a Modified OPW Method

      • D. M. Gray, R. J. Karpien
      Pages 144-153

  3. KKR Methods in the Band Problem

    1. Front Matter

      Pages 155-155
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    2. Recent Developments in KKR Theory

      • A. R. Williams, S. M. Hu, D. W. Jepsen
      Pages 157-177

    3. Comments on the KKR Wavefunctions; Extension of the Spherical Wave Expansion beyond the Muffin Tins

      • O. Krogh Andersen
      Pages 178-182

    4. Efficient Numerical Techniques for the Calculation of KKR Structure Constants

      • Harold L. Davis
      Pages 183-199

    5. Calculations with “Non-Muffin Tin” Potentials by the Green’s Function Method

      • Benjamin Segall
      Pages 200-206

    6. Phase Shift Parametrization: Band Structure of Silver

      • B. R. Cooper, E. L. Kreiger, B. Segall
      Pages 207-217

    7. Band Structure Calculations for Semiconductors and Insulators Using the KKR Method

      • H. Overhof
      Pages 218-224

    8. Approximate KKR Band-Structure Schemes for Transition Metals

      • N. W. Dalton
      Pages 225-259
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Keywords

About this book

This volume contains the papers presented at the Conference on Computational Methods in Band Theory sponsored jointly by IBM and the American Physical Society and held at the IBM Thomas J. Watson Research Center, Yorktown Heights, New York, on May 14-15, 1970. The purpose of the conference was a sharing of information on the computational problems involved in relating models for the electron-electron and electron-ion interactions to experimentally measurable quantities. The papers comprising this volume therefore present up-to-date methodology for the calculation of single-particle energies and wave functions for periodic and near-periodic systems, the integration over these states required to describe experiment, and computationally practicable procedures for the introduction of exchange and correlation and the achievement of self-consistency. The proceedings is actually an expansion of the conference in that, unlike the oral presentations, the papers were not limited as to length. Furthermore, time was allowed after the conference to permit the papers to be written with the conference in retrospect, and five "prepared discussion" papers written by attendees of the conference but not on the original program are included. The latter are indicated in the table of contents by asterisks. The explicit emphasis of the conference on comparison of technique generated much lively argument, which is surely an indi­ cation of the current interest in the subject and the vigor of those working in it. It is our hope that the proceedings will make these comparisons available to the widest possible audience.

Editors and Affiliations

  • IBM Thomas J. Watson Research Center, Yorktown Heights, USA

    P. M. Marcus, J. F. Janak, A. R. Williams

Bibliographic Information

  • Book Title: Computational Methods in Band Theory

  • Book Subtitle: Proceedings of a Conference held at the IBM Thomas J. Watson Research Center, Yorktown Heights, New York, May 14–15, 1970, under the joint sponsorship of IBM and the American Physical Society

  • Editors: P. M. Marcus, J. F. Janak, A. R. Williams

  • Series Title: The IBM Research Symposia Series

  • DOI: https://doi.org/10.1007/978-1-4684-1890-3

  • Publisher: Springer New York, NY

  • eBook Packages: Springer Book Archive

  • Copyright Information: Plenum Press, New York 1971

  • Softcover ISBN: 978-1-4684-1892-7Published: 14 March 2012

  • eBook ISBN: 978-1-4684-1890-3Published: 13 March 2013

  • Edition Number: 1

  • Number of Pages: XVI, 578

  • Topics: Science, Humanities and Social Sciences, multidisciplinary

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