Parameter-Free Electronic Calculations in Crystals and Thin Films.

Abstract

Three major sets of computer programs have been extensively modified and extended. These programs are a molecular code for finite clusters of atoms with the coding optimized for clusters with cubic point group symmetry, a thin film code for several interacting infinite two-dimensional sheets of atoms, and a crystal code for an infinite number of atoms with cubic symmetry. These programs provide a predictive capability for clusters and platelets of atoms, surfaces and perfect crystals through first-principles calculations at the Unrestricted Hartree-Fock level. These programs have been provided to and used by several USAF personnel. (Author)

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Document Details

Document Type
Technical Report
Publication Date
Feb 24, 1978
Accession Number
ADA052585

Entities

People

  • I. Shavitt
  • R. E. Euwema

Organizations

  • Battelle Memorial Institute

Tags

Communities of Interest

  • Advanced Electronics
  • C4I
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Accuracy
  • Air Force
  • Band Gaps
  • Charge Density
  • Computational Science
  • Computer Programming
  • Computer Programs
  • Crystal Structure
  • Electron Density
  • Electron Energy
  • Electronic Structure Methods
  • Electrons
  • Energy Bands
  • Materials
  • Materials Science
  • Valence Bands
  • X Rays

Fields of Study

  • Physics

Readers

  • Computational Fluid Dynamics (CFD)
  • Quantum Chemistry
  • Thin Film Deposition Science.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene