NWChem: Past, present, and future
NWChem: Past, present, and future
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NWChem：过去、现在和未来
DOI：
10.1063/5.0004997
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发表时间：
2020-05-14
影响因子：
4.4
通讯作者：
Harrison, R. J.
中科院分区：
文献类型：
--
作者：
Apra, E.;Bylaska, E. J.;Harrison, R. J.
专门的计算化学软件包通过提供支持和指导实验工作以及预测原子和电子性质的工具，永久地重塑了化学和材料科学的景观。在这方面，电子结构包发挥了特殊的作用，使用第一原理驱动的方法来模拟复杂的化学和材料过程。在过去的几十年里，计算技术的快速发展和计算能力的巨大增长提供了一个独特的机会，使用复杂的和预测的多体技术来研究复杂的变换，这些技术描述了分子和凝聚相系统中电子在不同理论水平上的相关行为。在使这些模拟，新的并行算法已经能够利用计算资源，以解决电子结构方法的多项式缩放。在本文中，我们简要回顾了NWChem计算化学套件，包括它的历史，设计原则，并行工具，目前的能力，推广和展望。
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this regard, electronic structure packages have played a special role by using first-principle-driven methodologies to model complex chemical and materials processes. Over the past few decades, the rapid development of computing technologies and the tremendous increase in computational power have offered a unique chance to study complex transformations using sophisticated and predictive many-body techniques that describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, novel parallel algorithms have been able to take advantage of computational resources to address the polynomial scaling of electronic structure methods. In this paper, we briefly review the NWChem computational chemistry suite, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.