https://scholars.lib.ntu.edu.tw/handle/123456789/598289
標題: | Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package | 作者: | YI-PEI LI JENG-DA CHAI |
公開日期: | 2021 | 卷: | 155 | 期: | 8 | 來源出版物: | Journal of Chemical Physics | 摘要: | This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware"model and an increasingly modular design. © 2021 Author(s). |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85111906352&doi=10.1063%2f5.0055522&partnerID=40&md5=bd7262a16b9227b65d178f9b4c99294b https://scholars.lib.ntu.edu.tw/handle/123456789/598289 |
ISSN: | 00219606 | DOI: | 10.1063/5.0055522 | SDG/關鍵字: | Computer graphics; Graphics processing unit; Numerical methods; Program processors; Quantum chemistry; Software packages; Algebraic diagrammatic constructions; Configuration interactions; Core level spectroscopy; Energy decomposition analysis; Exchange-correlation functionals; Multithreaded parallelisms; Nuclear-electronic orbitals; Performance capability; Algebra; article; calculation; decomposition; quantum chemistry; software; spectroscopy |
顯示於: | 化學工程學系 |
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