Published August 11, 2020
| Submitted
Journal Article
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Minimal Matrix Product States and Generalizations of Mean-Field and Geminal Wave Functions
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.
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.Attached Files
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Additional details
- Alternative title
- Minimal matrix product states and generalizations of mean-field and geminal wavefunctions
- Eprint ID
- 103281
- Resolver ID
- CaltechAUTHORS:20200518-131514825
- CHE-1665333
- NSF
- LA 4442/1-1
- Deutsche Forschungsgemeinschaft (DFG)
- Wesleyan University
- Created
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2020-05-18Created from EPrint's datestamp field
- Updated
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2021-11-16Created from EPrint's last_modified field