Computer for AB Initio Molecular Dynamics Simulations

Abstract

This DURIP funding was used to contribute to the expansion of an IBM SP parallel computer and its support hardware. This computer resource is being utilized for the computationally demanding ab initio molecular dynamics simulations that are part of the P.I.'s ONR funded research program. The goal of this program is to compute realistic rates for electrochemical reactions. The simulations are extraordinarily demanding in CPU time and memory requirements and have begun to yield very important new results for the water/metal electrode interface.

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Document Details

Document Type
Technical Report
Publication Date
Apr 29, 1999
Accession Number
ADA363044

Entities

People

  • Gregory A. Voth

Organizations

  • University of Utah

Tags

DTIC Thesaurus Topics

  • Chemistry
  • Computational Chemistry
  • Computational Chemistry Methods
  • Computational Science
  • Computers
  • Control Simulators
  • Data Storage Systems
  • Dynamics
  • Electrochemical Reactions
  • Electrodes
  • Electron Density
  • Electron Transfer
  • Electrons
  • Molecular Dynamics
  • Simulations
  • Simulators

Fields of Study

  • Physics

Readers

  • Computational Fluid Dynamics (CFD)
  • Research Science/Academic Research
  • Systems Analysis and Design