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Theory of Ground- and Excited-State Properties of Solids, Surfaces, and Interfaces: Beyond Density Functional Formalism

  • Steven G. Louie

Abstract

A number of methods, going beyond pair-potentials, now exist for calculation of the structural and electronic properties of materials. These range from the use of classical many-body atomic potentials to the semiempirical quantum approaches to parameter-free ab initio methods.1 Among the first-principles methods, basically one of the following two approaches is employed in treating many-electron correlations: (1) the Hartree-Fock plus correlation corrections approach or (2) the local density functional formalism (LDA). The LDA is by far the more commonly employed approach. The Hartree-Fock-plus-corrections calculations have been mostly restricted to the lighter elements and to binding energies.

Keywords

Quantum Monte Carlo Band Offset Quasiparticle Energy Screen Coulomb Interaction Single Slater Determinant 
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 1989

Authors and Affiliations

  • Steven G. Louie
    • 1
    • 2
  1. 1.Department of PhysicsUniversity of CaliforniaBerkeleyUSA
  2. 2.Materials & Chemical Sciences DivisionLawrence Berkeley LaboratoryBerkeleyUSA

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