Transformation-Free Generation of a Quasi-Diabatic Representation from the State-Average Orbital-Optimized Variational Quantum Eigensolver
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F25%3A10257792" target="_blank" >RIV/61989100:27740/25:10257792 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jctc.5c00327" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jctc.5c00327</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.5c00327" target="_blank" >10.1021/acs.jctc.5c00327</a>
Alternative languages
Result language
angličtina
Original language name
Transformation-Free Generation of a Quasi-Diabatic Representation from the State-Average Orbital-Optimized Variational Quantum Eigensolver
Original language description
In the present work, we examine how the recent quantum-computing algorithm known as the state-average orbital-optimized variational quantum eigensolver (SA-OO-VQE), viewed within the context of quantum chemistry as a type of multiconfiguration self-consistent field (MCSCF) electronic-structure approach, exhibits a propensity to produce an ab initio quasi-diabatic representation “for free” if considered as a least-transformed block-diagonalization procedure, as alluded to in our previous work (Yalouz, S. et al. J. Chem. Theory Comput. 2022, 18, 776−794) and thoroughly assessed herein. To this end, we introduce intrinsic and residual descriptors of diabaticity and re-explore the definition and linear-algebra properties, as well as their consequences on the vibronic nonadiabatic couplings, of an optimal diabatic representation within this context and how much one may deviate from it. Such considerations are illustrated numerically in the prototypical case of formaldimine, which presents a well-known conical intersection between its ground and first-excited singlet electronic states.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
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Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
1549-9626
Volume of the periodical
21
Issue of the periodical within the volume
11
Country of publishing house
US - UNITED STATES
Number of pages
24
Pages from-to
"5457–5480"
UT code for WoS article
001494666600001
EID of the result in the Scopus database
2-s2.0-105006611325