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arXiv · 2005.03703

Minimal matrix product states and generalizations of mean-field and geminal wavefunctions

Henrik R. Larsson·Carlos A. Jiménez-Hoyos·Garnet Kin-Lic Chan
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Abstract

Simple wavefunctions 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 as well as to applications to dynamics. Here, we explore a class of simple wavefunctions, the minimal matrix product state (MMPS), that generalizes many simple wavefunctions in common use, such as projected mean-field wavefunctions, geminal wavefunctions, 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 ans\"atze.

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Henrik R. Larsson, Carlos A. Jiménez-Hoyos, Garnet Kin-Lic Chan. 2020-05-07. Minimal matrix product states and generalizations of mean-field and geminal wavefunctions. https://doi.org/10.1021/acs.jctc.0c00463

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