Massively parallel fragment-based quantum chemistry for large molecular systems: the serestipy software

Author:

Eschenbach Patrick1,Niemeyer Niklas1,Neugebauer Johannes1ORCID

Affiliation:

1. Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 36, Münster 48149, Germany

Abstract

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.

Publisher

Canadian Science Publishing

Subject

Organic Chemistry,General Chemistry,Catalysis

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Cited by 2 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Triplet Excitation-Energy Transfer Couplings from Subsystem Time-Dependent Density-Functional Theory;Journal of Chemical Theory and Computation;2024-03-07

2. Subsystem density‐functional theory (update);WIREs Computational Molecular Science;2024-01

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