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Overview of NPAC Research in Computational Chemistry

Given by David Bernholdt at Visit by CEWES Team on Mar 25 1997. Foils prepared April 5 97

Use of computational simulations to better understand, interpret, and predict chemical phenomena.
Current work includes
  • Application of existing tools to interesting chemical problems
  • Development of new tools to expand the range of systems we can study
The desire to effectively utilize massively parallel computers drives much of the development work

Table of Contents for Overview of NPAC Research in Computational Chemistry

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1 Overview of NPAC Research in Computational Chemistry
2 Statement of Interests
3 Projects Underway or Anticipated
4 Major Collaboration: Pacific Northwest National Laboratory
5 NWChem Background
6 General HPC Tools Underlying NWChem
7 Global Array Toolkit Background
8 Global Arrays
9 Global Array Operations
10 The Hartree-Fock (SCF) Method
11 Hartree-Fock using Global Array Programming Model
12 Fock Matrix Construction – Parallel Performance (Intel Delta)
13 DFT Parallel Scaling on a Zeolite Fragment (Si28O67H30)
14 Availability of Tools
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