A quantum algorithm for spin chemistry: a Bayesian exchange coupling parameter calculator with broken-symmetry wave functions-Reference-Cited by-同舟云学术

A quantum algorithm for spin chemistry: a Bayesian exchange coupling parameter calculator with broken-symmetry wave functions

Published:2021 Issue:6 Volume:12 Page:2121-2132
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Sugisaki Kenji¹²³⁴⁵^ORCID,Toyota Kazuo¹²³⁴⁵,Sato Kazunobu¹²³⁴⁵^ORCID,Shiomi Daisuke¹²³⁴⁵,Takui Takeji¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry and Molecular Materials Science

2. Graduate School of Science

3. Osaka City University

4. Osaka 558-8585

5. Japan

Abstract

A quantum algorithm “Bayesian exchange coupling parameter calculator with broken-symmetry wave function (BxB)” enables us to calculate Heisenberg exchange coupling parameter J without inspecting total energies of individual spin states, within 1 kcal mol⁻¹ of energy tolerance.

Funder

Japan Society for the Promotion of Science

Japan Science and Technology Agency

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/SC/D0SC04847J

Reference83 articles.

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