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Minimal Matrix Product States and Generalizations of Mean-Field and Geminal Wave Functions

Larsson, Henrik R. and Jiménez-Hoyos, Carlos A. and Chan, Garnet Kin-Lic (2020) Minimal Matrix Product States and Generalizations of Mean-Field and Geminal Wave Functions. Journal of Chemical Theory and Computation, 16 (8). pp. 5057-5066. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20200518-131514825

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Abstract

Simple wave functions of low computational cost but which can achieve qualitative accuracy across the whole potential energy surface (PES) are of relevance to many areas of electronic structure theory as well as to applications to dynamics. Here, we explore a class of simple wave functions, the minimal matrix product state (MMPS), that generalizes many simple wave functions in common use, such as projected mean-field wave functions, geminal wave functions, and generalized valence bond states. By examining the performance of MMPSs for PESs of some prototypical systems, we find that they yield good qualitative behavior across the whole PES, often significantly improving on the aforementioned ansätze.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1021/acs.jctc.0c00463DOIArticle
https://arxiv.org/abs/2005.03703arXivDiscussion Paper
ORCID:
AuthorORCID
Larsson, Henrik R.0000-0002-9417-1518
Jiménez-Hoyos, Carlos A.0000-0003-1170-1163
Chan, Garnet Kin-Lic0000-0001-8009-6038
Alternate Title:Minimal matrix product states and generalizations of mean-field and geminal wavefunctions
Additional Information:© 2020 American Chemical Society. Received: May 7, 2020; Published: June 23, 2020. This work was supported by the US NSF via grant no. CHE-1665333. H.R.L. acknowledges support from the German Research Foundation (DFG) via grant LA 4442/1-1. C.A.J.-H. acknowledges support from a generous start-up package from Wesleyan University. The authors declare no competing financial interest.
Funders:
Funding AgencyGrant Number
NSFCHE-1665333
Deutsche Forschungsgemeinschaft (DFG)LA 4442/1-1
Wesleyan UniversityUNSPECIFIED
Issue or Number:8
Record Number:CaltechAUTHORS:20200518-131514825
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20200518-131514825
Official Citation:Minimal Matrix Product States and Generalizations of Mean-Field and Geminal Wave Functions. Henrik R. Larsson, Carlos A. Jiménez-Hoyos, and Garnet Kin-Lic Chan. Journal of Chemical Theory and Computation 2020 16 (8), 5057-5066; DOI: 10.1021/acs.jctc.0c00463
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:103281
Collection:CaltechAUTHORS
Deposited By: Henrik Larsson
Deposited On:18 May 2020 20:29
Last Modified:20 Aug 2020 20:04

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