Many-Body Expanded Full Configuration Interaction: II. Strongly Correlated Regime
Janus J. Eriksen,Jürgen Gauss +1 more
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TLDR
This second part of the series on the recently proposed many-body expanded full configuration interaction (MBE-FCI) method introduces the concept of multideterminantal expansion references and shows a focussed compression of the MBE decomposition of the FCI energy, allowing chemical problems dominated by strong correlation to be addressed by the method.Abstract:
Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry. This is particularly true in the wake of the recent renaissance of full configuration interaction (FCI)-level methodologies, albeit only if these can prove themselves sufficiently robust and versatile to be routinely applied to a variety of chemical problems of interest. In the present series of works, performance and feature enhancements of one such avenue toward FCI-level results for medium to large one-electron basis sets, the recently introduced many-body expanded full configuration interaction (MBE-FCI) formalism [ J. Phys. Chem. Lett. 2017, 8, 4633], will be presented. Specifically, in this opening part of the series, the capabilities of the MBE-FCI method in producing near-exact ground state energies for weakly correlated molecules of any spin multiplicity will be demonstrated.read more
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Recent developments in the PySCF program package
Qiming Sun,Xing Zhang,Samragni Banerjee,Peng Bao,Marc Barbry,Nick S. Blunt,Nikolay A. Bogdanov,George H. Booth,Jia Chen,Zhi-Hao Cui,Janus J. Eriksen,Yang Gao,Sheng Guo,Jan Hermann,Matthew R. Hermes,Kevin Koh,Peter Koval,Susi Lehtola,Zhendong Li,Junzi Liu,Narbe Mardirossian,James McClain,Mario Motta,Bastien Mussard,Hung Q. Pham,Artem Pulkin,Wirawan Purwanto,Paul J. Robinson,Enrico Ronca,Elvira R. Sayfutyarova,Maximilian Scheurer,Henry F. Schurkus,James E. T. Smith,Chong Sun,Shi Ning Sun,Shiv Upadhyay,Lucas K. Wagner,Xiao Wang,Alec F. White,James D. Whitfield,Mark J. Williamson,Sebastian Wouters,Jun Yang,Jason M. Yu,Tianyu Zhu,Timothy C. Berkelbach,Sandeep Sharma,Alexander Yu. Sokolov,Garnet Kin-Lic Chan +48 more
TL;DR: PySCF as mentioned in this paper is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows.
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The Ground State Electronic Energy of Benzene.
Janus J. Eriksen,Tyler A. Anderson,J. Emiliano Deustua,Khaldoon Ghanem,Diptarka Hait,Diptarka Hait,Mark R. Hoffmann,Seung-Hoon Lee,Daniel S. Levine,Ilias Magoulas,Jun Shen,Norm M. Tubman,K. Birgitta Whaley,Enhua Xu,Yuan Yao,Ning Zhang,Ali Alavi,Ali Alavi,Garnet Kin-Lic Chan,Martin Head-Gordon,Martin Head-Gordon,Wenjian Liu,Piotr Piecuch,Sandeep Sharma,Seiichiro Ten-no,Cyrus Umrigar,Jürgen Gauss +26 more
TL;DR: In this study, the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground-state energy of the benzene molecule in a standard correlation-consistent basis set of double-ζ quality are reported.
Journal ArticleDOI
Spin-flip methods in quantum chemistry
TL;DR: The Perspective reviews applications of the spin-flip treatment within wave function and density functional theory frameworks as well as the extensions for molecular properties and spectroscopy and describes different methods that sprung from this idea.
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Fantasy versus reality in fragment-based quantum chemistry.
TL;DR: As fragment-based quantum chemistry methods begin to mature, it is time to have a serious conversation about what they can and cannot be expected to accomplish in the near future.
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Iterative Configuration Interaction with Selection
TL;DR: The iCIPT2 as discussed by the authors algorithm is based on the Epstein-Nesbet second-order perturbation theory (PT2) and is shown to achieve state-of-the-art performance on the C2, O2, Cr2 and C6H6.
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