Computational Methods for Large Molecules and Localized States in Solids

Proceedings of a Symposium, Held May 15–17, 1972, at the IBM Research Laboratory, San Jose, California

  • Frank Herman
  • A. D. McLean
  • R. K. Nesbet
Conference proceedings

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

Table of contents

  1. Front Matter
    Pages i-xii
  2. Welcoming Remarks

    1. A. H. Eschenfelder
      Pages 1-2
  3. Scientific Challenges I

    1. Front Matter
      Pages 3-3
    2. Robert S. Mulliken
      Pages 5-9
    3. Lionel Salem
      Pages 23-27
    4. W. A. Little
      Pages 49-53
  4. Scientific Challenges II

    1. Front Matter
      Pages 55-55
    2. John A. Barker
      Pages 57-58
    3. J. W. Corbett, H. L. Frisch, D. Peak, M. St. Peters
      Pages 67-78
  5. Computational Methods I

    1. Front Matter
      Pages 79-79
    2. P. S. Bagus, B. Liu, A. D. McLean, M. Yoshimine
      Pages 87-115
    3. Michael C. Zerner
      Pages 117-131
    4. G. D. Watkins, R. P. Messmer
      Pages 133-147
  6. Computational Methods II

    1. Front Matter
      Pages 157-157
    2. P. S. Bagus
      Pages 159-160
    3. K. H. Johnson, J. G. Norman Jr., J. W. D. Connolly
      Pages 161-201
    4. Walter A. Harrison
      Pages 203-208
    5. Frank Herman, A. D. McLean, R. K. Nesbet
      Pages 209-228
  7. Localized States and Disordered Solids I

    1. Front Matter
      Pages 233-233
    2. P. M. Marcus, D. W. Jepsen
      Pages 235-243
    3. Walter Kohn
      Pages 245-249
    4. P. W. Anderson, J. D. Weeks
      Pages 251-260
    5. F. L. Vook, K. L. Brower
      Pages 261-274
  8. Localized States and Disordered Solids II

    1. Front Matter
      Pages 291-291
    2. Douglas Henderson
      Pages 293-294
    3. D. Weaire, M. F. Thorpe
      Pages 295-315
    4. Scott Kirkpatrick, Thomas P. Eggarter
      Pages 327-340
  9. Banquet Speech

    1. Front Matter
      Pages 373-373
    2. George S. Hammond
      Pages 375-378
  10. Symposium Summary

    1. Front Matter
      Pages 379-379
    2. R. K. Nesbet
      Pages 381-388
  11. Back Matter
    Pages 389-396

About these proceedings


During the past few years, there has been dramatic progress in theoretical and computational studies of large molecules and local­ ized states in solids. Various semi-empirical and first-principles methods well known in quantum chemistry have been applied with considerable success to ever larger and more complex molecules, including some of biological importance, as well as to selected solid state problems involving localized electronic states. In­ creasingly, solid state physicists are adopting a molecular point of view in attempting to understand the nature of electronic states associated with (a) isolated structural and chemical defects in solids; (b) surfaces and interfaces; and (c) bulk disordered solids, most notably amorphous semiconductors. Moreover, many concepts and methods already widely used in solid state physics are being adapted to molecular problems. These adaptations include pseudopotentials, statistical exchange approxi­ mations, muffin-tin model potentials, and multiple scattering and cellular methods. In addition, many new approaches are being de­ vised to deal with progressively more complex molecular and local­ ized electronic state problems.


Configuration Interaction Pseudopotential adaptation biological chemistry metals molecule physics quantum chemistry scattering semiconductor solid state physics structure

Editors and affiliations

  • Frank Herman
    • 1
  • A. D. McLean
    • 1
  • R. K. Nesbet
    • 1
  1. 1.Large-Scale Scientific Computations DepartmentIBM Research LaboratorySan JoseUSA

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