Theoretical Studies of Group IVA and Group IVB Chemistry

Abstract

Great progress was made in both theory/code development and in a variety of applications that are important to the Air Force. The theory/code developments include advances in ab initio quantum chemistry and dynamics, in the development of the effective fragment potential method for the study of the complete range of intermolecular interactions, in spectroscopy in both the gas and condensed phases, and in the development of novel computational approaches. The latter include massively parallel algorithms and the introduction of many of the most time-consuming electronic structure methods for graphical processor hardware. More than 30 publications have resulted from this work.

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Document Details

Document Type
Technical Report
Publication Date
Jan 13, 2012
Accession Number
ADA563643

Entities

People

  • Mark S. Gordon

Organizations

  • Iowa State University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force
  • Algorithms
  • Chemical Synthesis
  • Chemistry
  • Computational Chemistry
  • Computational Chemistry Methods
  • Computational Science
  • Density Functional Theory
  • Electronic Structure Methods
  • Electronic Structure Theory
  • First Principles Calculations
  • Molecular Dynamics
  • Perturbation Theory
  • Quantum Chemistry
  • Quantum Mechanics
  • Spectra
  • Spectroscopy

Fields of Study

  • Chemistry

Readers

  • Computer Science.
  • Quantum Chemistry
  • Systems Analysis and Design

Technology Areas

  • Microelectronics
  • Quantum Computing