Local-Density-Functional Total Energy Gradients in the Linear- Combination-of-Gaussian-Type-Orbitals Method

Abstract

Gradients of the total energy with respect to nuclear coordinates within the linear combination of Gaussian-type orbitals (LCGTO) approach to local-density-functional theory are discussed. We explicitly include the effects of the fitting procedures for both the direct-Coulomb and the exchange-correlation energies in the evaluation of the energy gradient expression.

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Document Details

Document Type
Technical Report
Publication Date
Oct 01, 1990
Accession Number
ADA227833

Entities

People

  • Brett I. Dunlap
  • Jan Andzelm
  • John W. Mintmire

Organizations

  • United States Naval Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Angular Momentum
  • Charge Density
  • Chemistry
  • Civil Engineering
  • Coefficients
  • Computational Chemistry
  • Density Functional Theory
  • Electron Density
  • Electrons
  • Engineering
  • Equations
  • Fittings
  • Military Research
  • Numerical Integration
  • Test And Evaluation
  • Three Dimensional
  • United States

Fields of Study

  • Physics

Readers

  • Quantum Chemistry
  • Regression Analysis.

Technology Areas

  • Space