From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape

被引：50

作者：

Kowalski, Karol ^{[1
]}

Bair, Raymond ^{[2
]}

Bauman, Nicholas P. ^{[1
]}

Boschen, Jeffery S. ^{[3
]}

Bylaska, Eric J. ^{[1
]}

Daily, Jeff ^{[1
]}

de Jong, Wibe A. ^{[4
]}

Dunning, Thom, Jr. ^{[1
]}

Govind, Niranjan ^{[1
]}

Harrison, Robert J. ^{[5
]}

Keceli, Murat ^{[2
]}

Keipert, Kristopher ^{[2
]}

Krishnamoorthy, Sriram ^{[1
]}

Kumar, Suraj ^{[1
]}

Mutlu, Erdal ^{[1
]}

Palmer, Bruce ^{[1
]}

Panyala, Ajay ^{[1
]}

Peng, Bo ^{[1
]}

Richard, Ryan M. ^{[3
]}

Straatsma, T. P. ^{[6
]}

Sushko, Peter ^{[1
]}

Valeev, Edward F. ^{[7
]}

Valiev, Marat ^{[1
]}

van Dam, Hubertus J. J. ^{[8
]}

Waldrop, Jonathan M. ^{[3
]}

Williams-Young, David B. ^{[4
]}

Yang, Chao ^{[4
]}

Zalewski, Marcin ^{[1
]}

Windus, Theresa L. ^{[3
,9
]}

机构：

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

[2] Argonne Natl Lab, Lemont, IL 60439 USA

[3] Ames Lab, Ames, IA 50011 USA

[4] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA

[5] SUNY Stony Brook, Inst Adv Computat Sci, Stony Brook, NY 11794 USA

[6] Oak Ridge Natl Lab, Natl Ctr Computat Sci, POB 2009, Oak Ridge, TN 37831 USA

[7] Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA

[8] Brookhaven Natl Lab, Upton, NY 11973 USA

[9] Iowa State Univ, Dept Chem, Ames, IA 50011 USA

来源：

CHEMICAL REVIEWS | 2021年 / 121卷 / 08期

基金：

美国能源部;

关键词：

ELECTRONIC-STRUCTURE CALCULATIONS; LOCAL COUPLED-CLUSTER; ORBITAL CONFIGURATION-INTERACTION; MULTIRESOLUTION QUANTUM-CHEMISTRY; DENSITY-FUNCTIONAL CALCULATIONS; GRAPHICAL PROCESSING UNITS; TOTAL-ENERGY CALCULATIONS; PROJECTOR AUGMENTED-WAVE; PERTURBATIVE TRIPLES CORRECTION; DISTRIBUTED DATA INTERFACE;

D O I：

10.1021/acs.chemrev.0c00998

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the hardware and software have evolved, so have the theoretical and computational chemistry methods and algorithms. Parallel computers clearly changed the common computing paradigm in the late 1970s and 80s, and the field has again seen a paradigm shift with the advent of graphical processing units. This review explores the challenges and some of the solutions in transforming software from the terascale to the petascale and now to the upcoming exascale computers. While discussing the field in general, NWCHEM and its redesign, NWCHEMEX, will be highlighted as one of the early codesign projects to take advantage of massively parallel computers and emerging software standards to enable large scientific challenges to be tackled.

引用

页码：4962 / 4998

页数：37

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