Technique Development for Complete Electronic-Structure Calculations in Crystalline Solids

Abstract

This is the final report of five-year comprehensive effort in development of techniques for calculations of electronic structures of solids. This reports the method based on Fourier representation theory for exact Hartree-Fock calculation; gives results for atomic and molecular hydrogen crystals and lithium crystals; preliminary studies of correlation energy; extension to surfaces or thin films and to polymers.

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Document Details

Document Type
Technical Report
Publication Date
Mar 01, 1976
Accession Number
ADA025128

Entities

People

  • Frank E. Harris
  • Hendrik J. Monkhorst

Organizations

  • University of Utah

Tags

Communities of Interest

  • Air Platforms
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force
  • Band Theory Of Solids
  • Brillouin Zones
  • Computational Chemistry
  • Computational Science
  • Crystal Structure
  • Crystals
  • Electron Density
  • Electron Gas
  • Electrons
  • Energy Bands
  • Perturbation Theory
  • Perturbations
  • Physics
  • Plane Waves
  • Thin Films
  • Three Dimensional

Fields of Study

  • Chemistry

Readers

  • Electrochemical Engineering/ Fuel Cell Technologies
  • Quantum Chemistry
  • Technical Research and Report Writing.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene