Promise and challenge of high-performance computing, with examples from molecular modelling

DOI10.1098/RSTA.2002.0984zbMath1057.92513OpenAlexW1968621311WikidataQ35153401 ScholiaQ35153401MaRDI QIDQ4661610

Robert J. Harrison, Thom H. Jun. Dunning, Sotiris S. Xantheas, David Feller

Publication date: 30 March 2005

Published in: Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1098/rsta.2002.0984

zbMATH Keywords

high-performance computingcomputational chemistrywater clustersECCENWChemwater-carbon structure interactions

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Uses Software

• NWChem

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