High performance computational chemistry: An overview of NWChem a distributed parallel application

DOI10.1016/S0010-4655(00)00065-5MaRDI QIDQ1578161zbMATH OpenOpenAlexWikidataFDO

Authors Ricky A. Kendall, Edoardo Aprà, Eric J. Bylaska, Michel Dupuis, George Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma, Theresa L. Windus, Adrian T. Wong, David E. Bernholdt

Publication date 19 January 2003

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/s0010-4655(00)00065-5

zbMATH Keywords

design and some implementation details

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

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Cited in

(16)

• A distributed-memory implementation of the MCHF atomic structure package
• New advances in chemistry and materials science with CPMD and parallel computing
• Computational chemistry on Fujitsu vector--parallel processors: Hardware and programming environment
• Computational chemistry on Fujitsu vector--parallel processors: Development and performance of applications software
• NWChem: Exploiting parallelism in molecular simulations
• NWChem
• Symmetry breaking and the generation of spin ordered magnetic states in density functional theory due to Dirac exchange for a hydrogen molecule
• A User-Oriented Set of Quantum Chemical Benchmarks
• Promise and challenge of high-performance computing, with examples from molecular modelling
• A flexible framework for multidimensional DFTs
• \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
• New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation
• An analysis for the DIIS acceleration method used in quantum chemistry calculations
• Binary SCF: GAMESS improvements for energy evaluation based on SCF methods
• Coupled cluster algorithms for networks of shared memory parallel processors
• An single program multiple data strategy for calculation of anharmonic vibrations

Describes a project that uses

Uses Software

• POLYRATE

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