Utilizing high performance computing for chemistry: parallel computational chemistry

被引：72

作者：

de Jong, Wibe A. ^{[1
]}

Bylaska, Eric ^{[1
]}

Govind, Niranjan ^{[1
]}

Janssen, Curtis L. ^{[3
]}

Kowalski, Karol ^{[1
]}

Mueller, Thomas ^{[4
]}

Nielsen, Ida M. B. ^{[3
]}

van Dam, Hubertus J. J. ^{[1
]}

Veryazov, Valera ^{[2
]}

Lindh, Roland ^{[5
]}

机构：

[1] Pacific NW Natl Lab, Richland, WA 99352 USA

[2] Lund Univ, S-22100 Lund, Sweden

[3] Sandia Natl Labs, Livermore, CA 94550 USA

[4] Forschungszentrum Julich, Julich Supercomp Ctr, Inst Adv Simulat, D-52425 Julich, Germany

[5] Uppsala Univ, SE-75120 Uppsala, Sweden

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2010年 / 12卷 / 26期

基金：

瑞典研究理事会; 美国能源部;

关键词：

SELF-CONSISTENT-FIELD; ELECTRONIC-STRUCTURE CALCULATIONS; FULL CONFIGURATION-INTERACTION; PLESSET PERTURBATION-THEORY; COUPLED-CLUSTER METHODS; TOTAL-ENERGY CALCULATIONS; AUXILIARY BASIS-SETS; DENSITY-FUNCTIONAL CALCULATIONS; TRIPLE EXCITATION CORRECTIONS; LINEAR SCALING COMPUTATION;

D O I：

10.1039/c002859b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：6896 / 6920

页数：25

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