Advanced Simulation of Electronic Materials: A Paradigm for Distributive Computing and Simulations.

Abstract

The researchers have developed parallel and distributed algorithms for classical molecular dynamics and first-principles molecular dynamics methods for electronic structure calculations. An effective multivariable optimization scheme is employed for the construction of semi-empircal models. An innovative approach to apply the wavelet theory to electronic structure calculations is devised and implemented. A new iterative approach for solving quantum chemistry problems is discovered and tested for prototype atomic and molecular systems. In addition, a finite field method for calculating non-linear optical properties of molecules is developed and applied to the study of third-order polarizability of carbon-cage fullerenes. These developments in parallel and distributive algorithms have greatly enhanced the efficiency of simulating material properties. Moreover, under the support of the grant, three graduate students have completed their thesis, one for Ph.D, and two others for M.S.

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Document Details

Document Type
Technical Report
Publication Date
Mar 18, 1999
Accession Number
ADA365243

Entities

People

  • Xiao-qian Wang

Organizations

  • Clark Atlanta University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Algorithms
  • Chemistry
  • Computational Chemistry
  • Construction
  • Electronic Materials
  • First Principles Calculations
  • Fullerenes
  • Materials
  • Models
  • Molecular Dynamics
  • Optical Properties
  • Optimization
  • Physics
  • Quantum Chemistry
  • Simulations
  • Students

Readers

  • Parallel and Distributed Computing.
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.
  • Research Science/Academic Research

Technology Areas

  • Microelectronics
  • Quantum Computing