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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

  • Conference proceedings
  • © 1973

Overview

Editors:
  1. Frank Herman

    1. Large-Scale Scientific Computations Department, IBM Research Laboratory, San Jose, USA

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  2. A. D. McLean

    1. Large-Scale Scientific Computations Department, IBM Research Laboratory, San Jose, USA

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  3. R. K. Nesbet

    1. Large-Scale Scientific Computations Department, IBM Research Laboratory, San Jose, USA

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

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Table of contents (32 papers)

  1. Front Matter

    Pages i-xii
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  2. Welcoming Remarks

    1. Welcoming Remarks

      • A. H. Eschenfelder
      Pages 1-2

  3. Scientific Challenges I

    1. Front Matter

      Pages 3-3
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    2. Introductory Remarks

      • Robert S. Mulliken
      Pages 5-9

    3. Quantum Chemistry. Theory of Geometries and Energies of Small Molecules

      • John A. Pople
      Pages 11-22

    4. Organic Transition States

      • Lionel Salem
      Pages 23-27

    5. Solid State Concepts in Radiation Chemistry and Biology

      • G. Wilse Robinson
      Pages 29-48

    6. Molecular Modeling by Computer

      • W. A. Little
      Pages 49-53

  4. Scientific Challenges II

    1. Front Matter

      Pages 55-55
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    2. Introductory Remarks

      • John A. Barker
      Pages 57-58

    3. Structural Characteristics and Electronic States of Hemoglobin

      • Mitchel Weissbluth
      Pages 59-65

    4. Molecular Theory of Nucleation

      • J. W. Corbett, H. L. Frisch, D. Peak, M. St. Peters
      Pages 67-78

  5. Computational Methods I

    1. Front Matter

      Pages 79-79
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    2. Approximations for Large-Molecule Calculations

      • Frank E. Harris
      Pages 81-86

    3. AB Initio Computation of Molecular Structures Through Configuration Interaction

      • P. S. Bagus, B. Liu, A. D. McLean, M. Yoshimine
      Pages 87-115

    4. Approximate Methods in Quantum Chemistry

      • Michael C. Zerner
      Pages 117-131

    5. LCAO-MO Cluster Model for Localized States in Covalent Solids

      • G. D. Watkins, R. P. Messmer
      Pages 133-147

    6. Description of Molecules in Terms of Localized Orbitals

      • Klaus Ruedenberg
      Pages 149-156

  6. Computational Methods II

    1. Front Matter

      Pages 157-157
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    2. Introductory Remarks

      • P. S. Bagus
      Pages 159-160
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Keywords

About this book

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.

Editors and Affiliations

  • Large-Scale Scientific Computations Department, IBM Research Laboratory, San Jose, USA

    Frank Herman, A. D. McLean, R. K. Nesbet

Bibliographic Information

  • Book Title: Computational Methods for Large Molecules and Localized States in Solids

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

  • Editors: Frank Herman, A. D. McLean, R. K. Nesbet

  • Series Title: The IBM Research Symposia Series

  • DOI: https://doi.org/10.1007/978-1-4684-2013-5

  • Publisher: Springer New York, NY

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer Science+Business Media New York 1973

  • Softcover ISBN: 978-1-4684-2015-9Published: 01 August 2012

  • eBook ISBN: 978-1-4684-2013-5Published: 06 December 2012

  • Edition Number: 1

  • Number of Pages: XII, 396

  • Number of Illustrations: 3 b/w illustrations

  • Topics: Physical Chemistry

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