Toward the construction of an exchange-correlation potential in electronic-structure calculations of two-particle states in solids

  • A. Gonis


It is shown that the treatment of jellium within the two-particle picture, in which the states of an interacting many-electron system are expressed in terms of two-particle states, can be used to yield an exchange-correlation potential for two-state electronic strudture calculations in solids. This potential can be used in a generalization of the local-density approximation of density-functional theory to obtain the electronic structure of pair states. From these effective single particle states can be obtained in which the Coulomb interaction between electrons has been taken directly into account within a pair approximation.


Local Density Approxi Electronic Structure Calculation Lawrence Livermore National Laboratory Pair Density Local Spin Density Approximation 
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© Springer Science+Business Media New York 2002

Authors and Affiliations

  • A. Gonis
    • 1
  1. 1.Chemistry and Materials ScienceLawrence Livermore National LaboratoryLivermoreUSA

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