Computational Methods for Large Molecules and Localized States in Solids

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

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

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

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

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