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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Vydáno v:Scientific Computing
Hlavní autor: Barney, Linda
Médium: Trade Publication Article
Jazyk:angličtina
Vydáno: Rockaway Advantage Business Media 23.03.2016
Témata:
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
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Shrnutí: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