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Overview of NPAC Research in Computational Chemistry

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

001 Overview of NPAC Research in Computational Chemistry
002 Statement of Interests
003 Projects Underway or Anticipated
004 Major Collaboration: Pacific Northwest National Laboratory
005 NWChem Background
006 General HPC Tools Underlying NWChem
007 Global Array Toolkit Background
008 Global Arrays
009 Global Array Operations
010 The Hartree-Fock (SCF) Method
011 Hartree-Fock using Global  Array Programming Model
012 Fock Matrix Construction –  Parallel Performance (Intel Delta)
013 DFT Parallel Scaling on a  Zeolite Fragment (Si28O67H30)
014 Availability of Tools