Electronic Structure Methods Based on Density Functional Theory

Abstract

Over the last two decades electronic structure methods, based on Density Functional Theory, have emerged as a powerful tool for assessing the mechanical, thermodynamic and defect properties of metal alloys. These "First Principles" methods are very appealing because they are based on the culmination of our understanding of quantum mechanics and the electron-ion manybody problem. While the starting point for such calculations requires only the most a basic knowledge of chemistry, crystalline and defect structure the calculations can quickly become very computational challenging with increasing system size and complexity. Practical application of electronic structure methods invariably includes chemical, spatial or temporal approximations that can curtail a faithful representation of the actual materials problem.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2010
Accession Number
ADA522081

Entities

People

  • Christopher F. Woodward

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force
  • Chemistry
  • Computational Chemistry Methods
  • Computational Science
  • Crystal Structure
  • Density Functional Theory
  • Electron Density
  • Electron Gas
  • Electronic Structure Methods
  • Electrons
  • Exclusion Principle
  • Materials
  • Materials Science
  • Mechanics
  • Military Research
  • Molecular Dynamics
  • Quantum Mechanics

Readers

  • Quantum Dot Semiconductor Device Photonics and Graphene Optoelectronic Materials and THz Physics.
  • Systems Analysis and Design
  • Theoretical Analysis.

Technology Areas

  • Microelectronics
  • Quantum Computing