The subsystem quantum chemistry program Sᴇʀᴇɴɪᴛʏ
Abstract
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.
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.Additional details
- Eprint ID
- 118650
- Resolver ID
- CaltechAUTHORS:20230103-818063100.62
- SFB 1459 (Project A03-433682494)
- Deutsche Forschungsgemeinschaft
- IRTG 2678 (GRK 2678-437785492)
- Deutsche Forschungsgemeinschaft
- SFB 858 (Project Z01)
- Deutsche Forschungsgemeinschaft
- IRTG 2027
- Deutsche Forschungsgemeinschaft (DFG)
- 495279997
- Deutsche Forschungsgemeinschaft
- Created
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2023-02-08Created from EPrint's datestamp field
- Updated
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2023-02-08Created from EPrint's last_modified field