大分子系统的大规模并行片段量子化学:灵敏度软件

IF 1.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
P. Eschenbach, Niklas Niemeyer, J. Neugebauer
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引用次数: 0

摘要

我们将Serestipy软件作为量子化学程序Serenity的附加组件。Serestipy是用Python编程语言编写的面向表示状态传输的应用程序编程接口,支持并行子系统密度泛函理论计算。我们在冻结密度嵌入时变密度泛函理论的背景下引入近似策略,使并行大规模激发态计算成为可能。它们的准确性被仔细地与一个由卟啉环组成的模型系统的计算作为基准。我们将该框架应用于由12 160个原子(或264 960个基函数)组成的卟啉环组成的纳米管,并在不到一天的计算时间内获得了其电子结构和吸收光谱。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Massively parallel fragment-based quantum chemistry for large molecular systems: the serestipy software
We present the Serestipy software as an add-on to the quantum-chemistry program Serenity. Serestipy is a representational-state transfer-oriented application programming interface written in the Python programming language enabling parallel subsystem density-functional theory calculations. We introduce approximate strategies in the context of frozen-density embedding time-dependent density-functional theory to make parallel large-scale excited-state calculations feasible. Their accuracy is carefully benchmarked with calculations for a model system consisting of porphine rings. We apply this framework to a nanotube made up of those porphine rings consisting of 12 160 atoms (or 264 960 basis functions) and obtain its electronic structure and absorption spectrum in less than a day of computational time.
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来源期刊
Canadian Journal of Chemistry
Canadian Journal of Chemistry 化学-化学综合
CiteScore
1.90
自引率
9.10%
发文量
99
审稿时长
1 months
期刊介绍: Published since 1929, the Canadian Journal of Chemistry reports current research findings in all branches of chemistry. It includes the traditional areas of analytical, inorganic, organic, and physical-theoretical chemistry and newer interdisciplinary areas such as materials science, spectroscopy, chemical physics, and biological, medicinal and environmental chemistry. Articles describing original research are welcomed.
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