Accession Number:

ADA522081

Title:

Electronic Structure Methods Based on Density Functional Theory

Descriptive Note:

Book chapter (preprint)

Corporate Author:

AIR FORCE RESEARCH LAB WRIGHT-PATTERSON AFB OH MATERIALS AND MANUFACTURING DIRECTORATE

Personal Author(s):

Report Date:

2010-01-01

Pagination or Media Count:

27.0

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.

Subject Categories:

  • Physical Chemistry
  • Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE