期刊
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
卷 13, 期 3, 页码 -出版社
WILEY
DOI: 10.1002/wcms.1647
关键词
density-based embedding; frozen density embedding; QM; QM hybrid methods; subsystem density functional theory; wavefunction; DFT embedding
SERENITY is an open-source quantum chemistry software that focuses on quantum-mechanical multilevel and embedding approaches. This study provides an overview of the developments in SERENITY since its original publication in 2018, including efficient electronic-structure methods for ground and excited states. SERENITY's modular structure allows for combination with density-functional theory-based embedding through various practical realizations and variants of subsystem DFT.
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 Moller-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.This article is categorized under:Electronic Structure Theory > Density Functional TheoryElectronic Structure Theory > Ab Initio Electronic Structure MethodsSoftware > Quantum Chemistry
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