Symmetry and Local Potential Methods

Abstract

Symmetry-restricted local-density-functional calculation are reviewed and the resultant curve-crossing analyzed for the case of A14 in its singlet manifold at electronic states. Curve-crossing are avoided using an extension of the functional occupation number method.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Oct 01, 1990
Accession Number
ADA227832

Entities

People

  • Brett I. Dunlap

Organizations

  • United States Naval Research Laboratory

Tags

Communities of Interest

  • Air Platforms
  • Energy and Power Technologies
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Abstracts
  • Charge Density
  • Chemistry
  • Crossings
  • Density Functional Theory
  • Electron Density
  • Electron Gas
  • Electronic States
  • Electrons
  • Equations
  • First Principles Calculations
  • Ground State
  • Kinetic Energy
  • Military Research
  • Potential Energy
  • Quantum Chemistry
  • United States

Readers

  • Calculus or Mathematical Analysis
  • Molecular and Cellular Biology
  • Quantum Chemistry

Technology Areas

  • Microelectronics