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:
https://lup.lub.lu.se/record/1629941
- author
- 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
- organization
- publishing date
- 2010
- 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
- pmid:20532308
- ISSN
- 1463-9084
- DOI
- 10.1039/c002859b
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 308b5fdf-4525-4122-aea8-b62a141fa2ea (old id 1629941)
- date added to LUP
- 2016-04-01 13:28:53
- date last changed
- 2023-04-06 07:49:50
@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}},
doi = {{10.1039/c002859b}},
volume = {{12}},
year = {{2010}},
}