Quantum computing of the electronic structure of crystals by the variational quantum deflation algorithm

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F25%3A00618047" target="_blank" >RIV/68081723:_____/25:00618047 - isvavai.cz</a>
Alternative codes found
RIV/00216224:14310/25:00141362
Result on the web
<a href="https://www.webofscience.com/wos/woscc/full-record/WOS:001445138000001" target="_blank" >https://www.webofscience.com/wos/woscc/full-record/WOS:001445138000001</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1088/1402-4896/adbb29" target="_blank" >10.1088/1402-4896/adbb29</a>

Result language
angličtina
Original language name
Quantum computing of the electronic structure of crystals by the variational quantum deflation algorithm
Original language description
Variational Quantum Eigensolver (VQE) and its extension, Variational Quantum Deflation (VQD), have emerged as promising algorithms for computing ground and excited state energy eigenvalues of Hamiltonians, particularly in quantum physics, chemistry, and materials science. Recently, the VQE and VQD algorithms were implemented to calculate the electronic band structure described by the tight-binding Hamiltonian. Despite their success for simple models, scalability remains a challenge due to the need for a large number of circuit executions, limited qubit coherence times, and low gate fidelities. In this work, we implemented the VQE and VQD algorithms for tight-binding models of diamond and zincblende crystal structures (Sn, C, Si, Ge, AlP, AlAs, AlSb, and GaP) using a quantum computer simulator. We investigate the scalability challenges, focusing on the significant overhead caused by a large number of quantum circuit executions required to find the energy eigenvalues. Our analysis highlights the substantial amount of both measurement and optimization overheads in VQD, particularly as the number of excited states increases. Based on our findings, we critically discuss the implications of implementing VQD on current noisy intermediate-scale quantum (NISQ) devices.
Czech name
—
Czech description
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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
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
<a href="/en/project/GA22-05801S" target="_blank" >GA22-05801S: Causes and mechanisms of degradation of tin-based materials with a low content of alloying elements</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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