Optimized low-depth quantum circuits for molecular electronic structure using a separable-pair approximation

  • We present a classically tractable model that leads to optimized low-depth quantum circuits leveraging separable-pair approximations. The obtained circuits are well suited as a baseline circuit for emerging quantum hardware and can, in the long term, provide significantly improved initial states for quantum algorithms. The associated wave functions can be represented with linear memory requirement, which allows classical optimization of the circuits and naturally defines a minimum benchmark for quantum algorithms. In this work we employ directly determined pair-natural orbitals within a basis-set-free approach. This leads to accurate representation of the one- and many-body parts for weakly correlated systems and we explicitly illustrate how the model can be integrated into other quantum algorithms for stronger correlated systems.

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Metadaten
Author:Jakob S. KottmannORCiDGND, Alán Aspuru-Guzik
Frontdoor URLhttps://opus.bibliothek.uni-augsburg.de/opus4/101928
ISSN:2469-9926OPAC
ISSN:2469-9934OPAC
Parent Title (English):Physical Review A
Publisher:American Physical Society (APS)
Place of publication:College Park, MD
Type:Article
Language:English
Year of first Publication:2022
Release Date:2023/02/14
Volume:105
Issue:3
First Page:032449
DOI:https://doi.org/10.1103/physreva.105.032449
Institutes:Fakultät für Angewandte Informatik
Fakultät für Angewandte Informatik / Institut für Informatik
Fakultät für Angewandte Informatik / Institut für Informatik / Professur für Quantenalgorithmik