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| Verfasst von: | Epifanovsky, Evgeny [VerfasserIn]  |
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| | Dempwolff, Adrian [VerfasserIn] |
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| | Plasser, Felix [VerfasserIn] |
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| | Rehn, Dirk R. [VerfasserIn] |
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| | Herbst, Michael F. [VerfasserIn] |
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| | Krauter, Caroline M. [VerfasserIn] |
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| | Lefrancois, Daniel [VerfasserIn] |
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| | Mewes, Jan-Michael [VerfasserIn] |
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| | Mewes, Stefanie [VerfasserIn] |
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| | Scheurer, Maximilian [VerfasserIn] |
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| | Wenzel, Jan [VerfasserIn] |
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| | Dreuw, Andreas [VerfasserIn] |
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| Titel: | Software for the frontiers of quantum chemistry |
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| Titelzusatz: | an overview of developments in the Q-Chem 5 package |
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| Verf.angabe: | Evgeny Epifanovsky, Adrian Dempwolff, Dirk R. Rehn, Maximilian Scheurer, Andreas Dreuw [und viele weitere] |
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| E-Jahr: | 2021 |
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| Jahr: | 23 August 2021 |
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| Umfang: | 60 S. |
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| Fussnoten: | Gesehen am 19.11.2021 |
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| Titel Quelle: | Enthalten in: The journal of chemical physics |
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| Ort Quelle: | Melville, NY : American Institute of Physics, 1933 |
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| Jahr Quelle: | 2021 |
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| Band/Heft Quelle: | 155(2021), 8, Artikel-ID 084801, Seite 1-60 |
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| ISSN Quelle: | 1089-7690 |
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| Abstract: | 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. |
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| DOI: | doi:10.1063/5.0055522 |
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| URL: | Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.
Volltext ; Verlag: https://doi.org/10.1063/5.0055522 |
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| | Volltext: https://aip.scitation.org/doi/10.1063/5.0055522 |
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| | DOI: https://doi.org/10.1063/5.0055522 |
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| Datenträger: | Online-Ressource |
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| Sprache: | eng |
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| K10plus-PPN: | 1778008739 |
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| Verknüpfungen: | → Zeitschrift |
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Software for the frontiers of quantum chemistry / Epifanovsky, Evgeny [VerfasserIn]; 23 August 2021 (Online-Ressource)
