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The Density Functional Theory of Metallic Surfaces

  • O. Gunnarsson
Part of the NATO Advanced Study Institutes Series book series (NSSB, volume 42)

Abstract

Most calculations on clean surfaces and surfaces with chemisorbed atoms or molecules can be divided into two classes . In the first, one constructs a model Hamiltonian, for example for chemi sorption systems the Anderson model |1| is often used. Usually the model is fairly simple and well suited to give a conceptual understanding of important features of the system as well as an indication of the importance of many-body effects |2|. In the second class one uses the density-functional (DF) formalism |3,4| or the Xα method |5|, which can be considered as a special case of the DF for-malism. In this approach, ground-state properties are obtained by solving a Hartree-like equation (Eq. (10) below)
$$ \left\{ { -{{{h^2}} \over {2m}}{\nabla ^2} + {v_{eff}}\left( r \right)} \right\}{\rm{ }}{\psi _v}\left( r \right) = {\varepsilon _v}{\rm{ }}{\psi _v}\left( r \right) $$
(10)
The relative simplicity of this equation makes it possible to use a fairly detailed and specific description of the system, without obtaining an unmanageable problem.

Keywords

Density Functional Theory Work Function Local Density Approximation Metallic Surface Simple Metal 
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 1979

Authors and Affiliations

  • O. Gunnarsson
    • 1
    • 2
  1. 1.Institut für FestkörperforschungKernforschungsanlage JülichJülichGermany
  2. 2.Institute of Theoretical PhysicsGöteborgSweden

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