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The Molecular Orbital Cluster Model Approach to Electronic Structure

  • P. S. Bagus
Part of the NATO ASI Series book series (NSSB, volume 184)

Abstract

The cluster model approach involves choosing a finite, and not exceptionally large, number of atoms to represent an extended, condensed matter, system of interest. Typically, the number of atoms included in the cluster is ~20, see for example Refs. 1 and 2, but larger numbers have been used.3 The electronic wave function for this cluster is obtained using the methods of ab initio molecular orbital, MO, theory; methods which were developed for Quantum Chemistry. 1,4 When electron correlation effects are not included, a self-consistent field, SCF, wave function is used; when correlation effects are included, either multi-configuration SCF, MC SCF, or general configuration interaction, CI, wave functions are used. One particularly attractive feature of this approach is that approximations are included in a controlled fashion. Parameters which are adjusted to make the computed results fit experimental data are not used. In principle, the exact cluster wavefunction may be obtained by using a sufficiently large CI. The approach is truly ab initio.

Keywords

Ionic Crystal Electronic Wave Function Transition Metal Atom Electron Correlation Effect Solid State Lonics 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Plenum Press, New York 1988

Authors and Affiliations

  • P. S. Bagus
    • 1
  1. 1.IBM ResearchAlmaden Research CenterSan JoseUSA

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