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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_ost - Ostatní články v recenzovaných periodicích

CEP obor

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OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

—

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Journal of open source software

ISSN

2475-9066

e-ISSN

—

Svazek periodika

9

Číslo periodika v rámci svazku

101

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

"nestrankováno"

Kód UT WoS článku

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EID výsledku v databázi Scopus

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