Multiscale Computational Methods in Molecular Simulations

Abstract

This report results from a contract tasking The Weizmann Institute of Science as follows: the contractor will investigate: (1) adjusting and packaging the software for fast electrostatic summations, so that it can be used by other Air Force projects; (2) the improvement of the simple models used for outlining the coarsening methods to more complex bonded molecular systems; and (3) the algorithm for improving the efficiency of Density Functional Theory (DFT) has been demonstrated so far only in one dimension and requires further work for three dimensions, and implementation.

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Document Details

Document Type
Technical Report
Publication Date
Nov 01, 2001
Accession Number
ADA407040

Entities

People

  • Achi Brandt

Organizations

  • Weizmann Institute of Science

Tags

DTIC Thesaurus Topics

  • Air Force
  • Chemistry
  • Computational Science
  • Computer Simulations
  • Contracts
  • Density Functional Theory
  • Department Of Defense
  • Information Operations
  • Multiscale Modeling
  • Physical Chemistry
  • Quantum Chemistry
  • Simulations

Readers

  • Computational Fluid Dynamics (CFD)
  • Systems Analysis and Design
  • Technical Research and Report Writing.