State-Averaged Orbital-Optimized VQE: A quantum algorithm for the democratic description of ground and excited electronic states

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F24%3A10255964" target="_blank" >RIV/61989100:27740/24:10255964 - isvavai.cz</a>

Result on the web

<a href="https://www.theoj.org/joss-papers/joss.06036/10.21105.joss.06036.pdf" target="_blank" >https://www.theoj.org/joss-papers/joss.06036/10.21105.joss.06036.pdf</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.21105/joss.06036" target="_blank" >10.21105/joss.06036</a>

Result language

angličtina

Original language name

State-Averaged Orbital-Optimized VQE: A quantum algorithm for the democratic description of ground and excited electronic states

Original language description

The electronic structure problem is one of the main problems in modern theoretical chemistry.While there are many already-established methods both for the problem itself and its applica-tions like semi-classical or quantum dynamics, it remains a computationally demanding task,effectively limiting the size of solved problems. Fortunately, it seems, that offloading someparts of the computation to Quantum Processing Units (QPUs) may offer significant speed-up,often referred to as quantum supremacy or quantum advantage. Together with the potentialadvantage, this approach simultaneously presents several problems, most notably naturallyoccurring quantum decoherence, hereafter denoted as quantum noise and lack of large-scalequantum computers, making it necessary to focus on Noisy-Intermediate Scale Quantum com-puters when developing algorithms aspiring to near-term applications. SA-OO-VQE packageaims to answer both these problems with its hybrid quantum-classical conception based ona typical Variational Quantum Eigensolver approach, as only a part of the algorithm utilizesoffload to QPUs and the rest is performed on a classical computer, thus partially avoidingboth quantum noise and the lack of quantum bits (qubits). The SA-OO-VQE has the abilityto treat degenerate (or quasi-degenerate) states on the same footing, thus avoiding knownnumerical optimization problems arising in state-specific approaches around avoided crossingsor conical intersection

Czech name

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Czech description

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Type

J_ost - Miscellaneous article in a specialist periodical

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

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Continuities

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Publication year

2024

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of open source software

ISSN

2475-9066

e-ISSN

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Volume of the periodical

9

Issue of the periodical within the volume

101

Country of publishing house

US - UNITED STATES

Number of pages

6

Pages from-to

"nestrankováno"

UT code for WoS article

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EID of the result in the Scopus database

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