Interatomic Potential and Structural Stability

Proceedings of the 15th Taniguchi Symposium, Kashikojima, Japan, October 19–23, 1992

ISBN: 978-3-642-84970-1 (Print) 978-3-642-84968-8 (Online)

Table of contents (21 chapters)

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  1. Front Matter

    Pages I-X

  2. Introduction

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      Pages 1-5

      Introduction

  3. New Developments in Methodology

    1. Front Matter

      Pages 7-7

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      Pages 9-14

      Parallel Computing and Order-N Methods

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      Pages 15-22

      Ab Initio Effective-Medium Theory for Al

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      Pages 23-32

      Angular-Dependent Many-Atom Bond-Order Potentials

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      Pages 33-41

      Augmented-Plane-Wave Force Calculations for Transition-Metal Systems

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      Pages 42-53

      Structural Optimization with the KKR Method and Its Application to Interstitial Impurities in Mg

  4. Applications to Defects, Clusters and Surfaces

    1. Front Matter

      Pages 55-55

    2. No Access

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      Pages 57-66

      Conjugate-Gradient Total-Energy Minimization: Defects in Silicon

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      Pages 67-76

      Structural Trends in Clusters and Disordered Systems

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      Pages 77-87

      Order-Disorder Phase Transition on the Si(001) Surface

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      Pages 88-97

      First-Principles Structural Optimization of the Al/Si Surface

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      Pages 98-111

      Alkali-Metal Adsorption on the Si(001) Surface

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      Pages 112-120

      Structural and Vibrational Properties of Alkali Overlayers on Metals

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      Pages 121-130

      Atomic and Electronic Structure of Some Exotic Surfaces Revealed by Scanning Tunneling Microscopy

  5. Phase Stability and Kinetics in Alloys and Compounds

    1. Front Matter

      Pages 131-131

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      Pages 133-142

      Order and Phase Stability in Alloys

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      Pages 143-156

      From Electronic Structure to Phase Diagrams

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      Pages 157-167

      Phase Diagram for Long Period Stacking Variants

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      Pages 168-177

      Kinetic Study of an Alloy Phase by the Path Probability Method

  6. Beyond the Local-Density Approximation

    1. Front Matter

      Pages 179-179

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      Book Chapter

      Pages 181-190

      Correlated Wavefunction Quantum Monte-Carlo Approach to Solids

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      Pages 191-200

      Quantum Monte-Carlo Calculations on Real Materials

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      Book Chapter

      Pages 201-210

      Application of GGA to a Study of Structural and Magnetic Properties of 3d Transition Metals

  7. Back Matter

    Pages 223-227

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