Discontinuity of the Exchange Correlation Potential from a Density Functional Viewpoint.

Abstract

The calculation of energy gaps of insulators is an important theory objective. A commonly used method is density functional theory. Recently it was shown that an unexpected difficulty (discontinuity of the exchange correlation potential) arises. This paper makes a contribution towards the understanding of this problem. The discontinuity is expressed in terms of changes of the exchange correlation energy, E sub xc, of a perfect N-particle insualtor when (a) a conduction electron is introduced (b) a valence electron is removed and (c) an external perturbation is applied to the perfect insulator (without changing N) such that the density change is equal to minus the sum of the density changes in (a) and (b).

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Document Details

Document Type
Technical Report
Publication Date
Feb 10, 1986
Accession Number
ADA164377

Entities

People

  • W. Kohn

Organizations

  • University of California, Santa Barbara

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • California
  • Classification
  • Contracts
  • Density Functional Theory
  • Dielectrics
  • Discontinuities
  • Electrons
  • Energy Gaps
  • Military Research
  • New York
  • Particles
  • Physics
  • Solid State Physics
  • Subatomic Particles
  • United States
  • Universities

Fields of Study

  • Physics

Readers

  • Materials Science and Engineering.
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.
  • Theoretical Analysis.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene