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Utilizing high performance computing for chemistry: parallel computational chemistry

de Jong, Wibe A.; Bylaska, Eric; Govind, Niranjan; Janssen, Curtis L.; Kowalski, Karol; Mueller, Thomas; Nielsen, Ida M. B.; van Dam, Hubertus J. J.; Veryazov, Valera LU and Lindh, Roland (2010) In Physical Chemistry Chemical Physics 12(26). p.6896-6920
Abstract
Parallel hardware has become readily available to the computational chemistry research community. This perspective will review the current state of parallel computational chemistry software utilizing high-performance parallel computing platforms. Hardware and software trends and their effect on quantum chemistry methodologies, algorithms, and software development will also be discussed.
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Chemistry Chemical Physics
volume
12
issue
26
pages
6896 - 6920
publisher
Royal Society of Chemistry
external identifiers
  • wos:000279098300001
  • scopus:77953931510
ISSN
1463-9084
DOI
10.1039/c002859b
language
English
LU publication?
yes
id
308b5fdf-4525-4122-aea8-b62a141fa2ea (old id 1629941)
date added to LUP
2010-07-22 09:43:35
date last changed
2018-05-29 10:04:20
@article{308b5fdf-4525-4122-aea8-b62a141fa2ea,
  abstract     = {Parallel hardware has become readily available to the computational chemistry research community. This perspective will review the current state of parallel computational chemistry software utilizing high-performance parallel computing platforms. Hardware and software trends and their effect on quantum chemistry methodologies, algorithms, and software development will also be discussed.},
  author       = {de Jong, Wibe A. and Bylaska, Eric and Govind, Niranjan and Janssen, Curtis L. and Kowalski, Karol and Mueller, Thomas and Nielsen, Ida M. B. and van Dam, Hubertus J. J. and Veryazov, Valera and Lindh, Roland},
  issn         = {1463-9084},
  language     = {eng},
  number       = {26},
  pages        = {6896--6920},
  publisher    = {Royal Society of Chemistry},
  series       = {Physical Chemistry Chemical Physics},
  title        = {Utilizing high performance computing for chemistry: parallel computational chemistry},
  url          = {http://dx.doi.org/10.1039/c002859b},
  volume       = {12},
  year         = {2010},
}