Modified NWChem Code Utilizes Supercomputer Parallelization

This is the first in a series of articles, told from the perspective of individuals who are updating codes, that describes changes various national laboratories and scientific research centers are making to improve code optimization and parallelization in order to reduce time to discovery. NWChem is...

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Bibliographic Details
Published in:Scientific Computing
Main Author: Barney, Linda
Format: Trade Publication Article
Language:English
Published: Rockaway Advantage Business Media 23.03.2016
Subjects:
Algorithms
Catalysis
Cellulose
Chemistry
Codes
Computational chemistry
Energy research
Laboratories
Modernization
Open source software
R&D
Research & development
Simulation
Supercomputers
Teams
ISSN:1930-5753, 1930-6156
Online Access:Get full text
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Summary:This is the first in a series of articles, told from the perspective of individuals who are updating codes, that describes changes various national laboratories and scientific research centers are making to improve code optimization and parallelization in order to reduce time to discovery. NWChem is a widely used open source software computational chemistry package that includes both quantum chemical and molecular dynamics functionality.
ISSN:1930-5753
1930-6156