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The subsystem quantum chemistry program Sᴇʀᴇɴɪᴛʏ

Niemeyer, Niklas and Eschenbach, Patrick and Bensberg, Moritz and Tölle, Johannes and Hellmann, Lars and Lampe, Lukas and Massolle, Anja and Rikus, Anton and Schnieders, David and Unsleber, Jan P. and Neugebauer, Johannes (2022) The subsystem quantum chemistry program Sᴇʀᴇɴɪᴛʏ. Wiley Interdisciplinary Reviews: Computational Molecular Science . Art. NO. e1647. ISSN 1759-0876. doi:10.1002/wcms.1647. (In Press)

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SERENITY [J Comput Chem. 2018;39:788–798] is an open-source quantum chemistry software that provides an extensive development platform focused on quantum-mechanical multilevel and embedding approaches. In this study, we give an overview over the developments done in Serenity since its original publication in 2018. This includes efficient electronic-structure methods for ground states such as multilevel domain-based local pair natural orbital coupled cluster and Møller–Plesset perturbation theory as well as the multistate frozen-density embedding quasi-diabatization method. For the description of excited states, SERENITY features various subsystem-based methods such as embedding variants of coupled time-dependent density-functional theory, approximate second-order coupled cluster theory and the second-order algebraic diagrammatic construction technique as well as GW/Bethe–Salpeter equation approaches. SERENITY's modular structure allows combining these methods with density-functional theory (DFT)-based embedding through various practical realizations and variants of subsystem DFT including frozen-density embedding, potential-reconstruction techniques and projection-based embedding.

Item Type:Article
Related URLs:
URLURL TypeDescription
Niemeyer, Niklas0000-0002-4293-8254
Eschenbach, Patrick0000-0003-3051-2245
Bensberg, Moritz0000-0002-3479-4772
Tölle, Johannes0000-0002-2414-7758
Hellmann, Lars0000-0003-4276-6672
Massolle, Anja0000-0002-8195-7810
Rikus, Anton0000-0003-2843-1163
Schnieders, David0000-0001-6314-9388
Unsleber, Jan P.0000-0003-3465-5788
Neugebauer, Johannes0000-0002-8923-4684
Additional Information:Funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) through SFB 1459 (Project A03-433682494), IRTG 2678 Münster–Nagoya (GRK 2678-437785492), SFB 858 (Project Z01), and IRTG 2027 Münster–Toronto is gratefully acknowledged. J.T. gratefully acknowledges funding by the DFG-495279997.
Funding AgencyGrant Number
Deutsche ForschungsgemeinschaftSFB 1459 (Project A03-433682494)
Deutsche ForschungsgemeinschaftIRTG 2678 (GRK 2678-437785492)
Deutsche ForschungsgemeinschaftSFB 858 (Project Z01)
Deutsche Forschungsgemeinschaft (DFG)IRTG 2027
Deutsche Forschungsgemeinschaft495279997
Record Number:CaltechAUTHORS:20230103-818063100.62
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:118650
Deposited By: Research Services Depository
Deposited On:08 Feb 2023 00:26
Last Modified:08 Feb 2023 00:26

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