Utilizing high performance computing for chemistry: parallel computational chemistry

Wibe A. de Jong; Eric Bylaska; Niranjan Govind; Curtis L. Janssen; Karol Kowalski; Thomas Mueller; Ida M. B. Nielsen; Hubertus J. J. van Dam; Valera Veryazov; Roland Lindh

doi:10.1039/c002859b

Utilizing high performance computing for chemistry: parallel computational chemistry

Wibe A. de Jong, Eric Bylaska, Niranjan Govind, Curtis L. Janssen, Karol Kowalski, Thomas Mueller, Ida M. B. Nielsen, Hubertus J. J. van Dam, Valera Veryazov, Roland Lindh

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Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

Sammanfattning

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.

Originalspråk	engelska
Sidor (från-till)	6896-6920
Tidskrift	Physical Chemistry Chemical Physics
Volym	12
Nummer	26
DOI	https://doi.org/10.1039/c002859b
Status	Published - 2010

Bibliografisk information

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)

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10.1039/c002859b

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title = "Utilizing high performance computing for chemistry: parallel computational chemistry",

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 Eric Bylaska and Niranjan Govind and Janssen, {Curtis L.} and Karol Kowalski and Thomas Mueller and Nielsen, {Ida M. B.} and {van Dam}, {Hubertus J. J.} and Valera Veryazov and Roland Lindh",

note = "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)",

year = "2010",

doi = "10.1039/c002859b",

language = "English",

volume = "12",

pages = "6896--6920",

journal = "Physical Chemistry Chemical Physics",

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publisher = "Royal Society of Chemistry",

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AU - de Jong, Wibe A.

AU - Bylaska, Eric

AU - Govind, Niranjan

AU - Janssen, Curtis L.

AU - Kowalski, Karol

AU - Mueller, Thomas

AU - Nielsen, Ida M. B.

AU - van Dam, Hubertus J. J.

AU - Veryazov, Valera

AU - Lindh, Roland

N1 - 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)

PY - 2010

Y1 - 2010

N2 - 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.

AB - 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.

U2 - 10.1039/c002859b

DO - 10.1039/c002859b

M3 - Article

C2 - 20532308

SN - 1463-9084

VL - 12

SP - 6896

EP - 6920

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 26

ER -

Utilizing high performance computing for chemistry: parallel computational chemistry

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Bibliografisk information

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