.png){kind=icon}
.png){kind=icon}
Return
The subsystem quantum chemistry program Serenity
.png){kind=icon}
OA
AI
DOI：10.1002/wcms.1647.png)
.png){kind=icon}
.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
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
Keywords:
density-based embedding
frozen density embedding
QM
QM hybrid methods
subsystem density functional theory
wavefunction
DFT embedding
AI Summary
Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.
Journal
W
IF:
27
Papers:
668
Citations:
1.2W