Scalable Software for Quantum Molecular Dynamics

Abstract

The objective of this project was to develop highly scalable quantum molecular dynamics software for the DoD CHSSI Initiative. Parallel versions of path integral Molecular Dynamics (PIMD) and centroid Molecular Dynamics (CMD) codes for homogeneous systems such as cryogenic solid hydrogen HEDM were completed. A code for multi-site homogeneous molecular systems was also finished, as well as a code for multi-site inhomogeneous systems. The parallel scaling of the codes was established on the IBM SP and SGI O2000 systems, as well as Linux clusters, over 128 processors.

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Document Details

Document Type
Technical Report
Publication Date
Mar 31, 2001
Accession Number
ADA388307

Entities

People

  • Gregory A. Voth

Organizations

  • University of Utah

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force
  • Algorithms
  • Computational Science
  • Computer Simulations
  • Computers
  • Department Of Defense
  • Dynamics
  • Energy
  • Equations
  • Hydrogen
  • Integrals
  • Molecular Dynamics
  • Molecular Mechanics Methods
  • Path Integrals
  • Quasiparticles
  • Simulations
  • Software Development

Fields of Study

  • Physics

Readers

  • Parallel and Distributed Computing.
  • Quantum Chemistry

Technology Areas

  • Quantum Computing
  • Quantum Science - Quantum Dots