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

Editors:

ISBN: 978-1-4684-1892-7 (Print) 978-1-4684-1890-3 (Online)

Table of contents (45 chapters)

previous Page of 3
  1. Front Matter

    Pages i-xvi

  2. APW-OPW Methods in the Band Problem

    1. Front Matter

      Pages 1-1

    2. No Access

      Book Chapter

      Pages 3-15

      A Comparison of Different Computer-Oriented Methods for the Energy Bands of Solids

    3. No Access

      Book Chapter

      Pages 16-24

      Diagonalization of Hermitian Matrices; Maximization of Speed and Accuracy

    4. No Access

      Book Chapter

      Pages 25-32

      An Alternative APW Technique: Theory and Application to Copper

    5. No Access

      Book Chapter

      Pages 33-43

      An RAPW Expanded Basis Set

    6. No Access

      Book Chapter

      Pages 44-58

      New Version of the Modified Augmented-Plane-Wave Method

    7. No Access

      Book Chapter

      Pages 59-62

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

    8. No Access

      Book Chapter

      Pages 63-81

      APW Pseudopotential Form Factors for the Alkali Metals

    9. No Access

      Book Chapter

      Pages 82-123

      Self-Consistent Orthogonalized-PLane-Wave Calculations

    10. No Access

      Book Chapter

      Pages 124-143

      Symmetrization Techniques in Relativistic OPW Energy Band Calculations

    11. No Access

      Book Chapter

      Pages 144-153

      Some Notes on a Modified OPW Method

  3. KKR Methods in the Band Problem

    1. Front Matter

      Pages 155-155

    2. No Access

      Book Chapter

      Pages 157-177

      Recent Developments in KKR Theory

    3. No Access

      Book Chapter

      Pages 178-182

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

    4. No Access

      Book Chapter

      Pages 183-199

      Efficient Numerical Techniques for the Calculation of KKR Structure Constants

    5. No Access

      Book Chapter

      Pages 200-206

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

    6. No Access

      Book Chapter

      Pages 207-217

      Phase Shift Parametrization: Band Structure of Silver

    7. No Access

      Book Chapter

      Pages 218-224

      Band Structure Calculations for Semiconductors and Insulators Using the KKR Method

    8. No Access

      Book Chapter

      Pages 225-259

      Approximate KKR Band-Structure Schemes for Transition Metals

    9. No Access

      Book Chapter

      Pages 260-267

      Optical Properties of the Alkalis Using the KKR-Z Method

  4. LCAO Methods in the Band Problem

    1. Front Matter

      Pages 269-269

    2. No Access

      Book Chapter

      Pages 271-275

      Discrete Variational Method for the Energy Band Problem

    3. No Access

      Book Chapter

      Pages 276-283

      Discrete Variational Method for the Energy Band Problem with LCAO Basis and Non-Spherical Local Potential

previous Page of 3