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通用原子和分子电子结构系统 (GAMESS):在新型架构上的新方法

Federico Zahariev¹, Peng Xu¹, Bryce M Westheimer¹

¹Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States.

Journal of chemical theory and computation

|October 4, 2023

概括

游戏软件开发专注于用于先进架构的高性能计算. 新的方法提高了计算效率,并使化学键的新分析成为可能.

科学领域:

计算化学是一种计算化学.
高性能计算的高性能计算.
量子化学是一种量子化学.

背景情况:

GAMESS (通用原子和分子电子结构系统) 专注于提高计算效率.
先进的计算机架构,包括CPU和加速器,为计算化学提供了机会.
精确的量子化学计算,特别是相关方法,在计算上要求很高.

研究的目的:

详细介绍过去五年GAMESS软件的最新进展.
为突出现代计算架构开发高性能代码的发展.
介绍分析复杂波函数的新功能,并讨论软件维护.

主要方法:

开发高性能代码,利用先进的CPU和加速器架构.
实施密度匹配和碎片化方法,以减少相关方法的计算缩放.
为图形处理单元 (GPU) 和其他加速器优化创建新型代码.
介绍用于波函数解释的准原子轨道 (QTAO) 分析.

主要成果:

有效地利用先进的计算机架构进行量子化学计算.
通过密度匹配和碎片化,显著降低了良好相关的方法的计算成本.
在GPU和其他加速器上优化性能,用于复杂的电子结构计算.
开发QTAO分析作为一种工具,用于理解波函数内的共价键.

结论:

GAMESS已经成功地适应并利用了现代高性能计算架构.
新的计算策略提高了先进的量子化学方法的效率和适用性.
准原子轨道分析为解释化学键提供了一种有价值,公正的方法.
对GAMESS维护和分发的最佳实践确保了持续的可用性和开发.

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