The impact of quantum circuit architecture and hyperparameters on variational quantum algorithms exemplified in the electronic structure of the GaAs crystal
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F25%3A00619420" target="_blank" >RIV/68081723:_____/25:00619420 - isvavai.cz</a>
Alternative codes found
RIV/00216224:14310/25:00141363
Result on the web
<a href="https://www.nature.com/articles/s41598-025-00151-x" target="_blank" >https://www.nature.com/articles/s41598-025-00151-x</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1038/s41598-025-00151-x" target="_blank" >10.1038/s41598-025-00151-x</a>
Alternative languages
Result language
angličtina
Original language name
The impact of quantum circuit architecture and hyperparameters on variational quantum algorithms exemplified in the electronic structure of the GaAs crystal
Original language description
Variational Quantum Algorithms (VQAs) provide a promising framework for solving electronic structure problems using the computational capabilities of quantum computers to explore high-dimensional Hilbert spaces efficiently. This research investigates the performance of VQAs in electronic structure calculations of gallium arsenide (GaAs), a semiconductor with a zinc-blende structure. Utilizing a tight-binding Hamiltonian and a Jordan-Wigner-like transformation, we map the problem to a 10-qubit Hamiltonian. We analyze the impact of quantum circuit architectures, algorithm hyperparameters, and optimization methods on two VQAs: Variational Quantum Deflation (VQD) and Subspace Search Variational Quantum Eigensolver (SSVQE). We observed that while both algorithms offer promising results, the choice of ansatz and hyperparameter tuning were especially critical in achieving reliable outcomes, particularly for higher energy states. Adjusting the hyperparameters in VQD significantly enhanced the accuracy of higher energy state calculations, reducing the error by an order of magnitude, whereas tuning the hyperparameters in SSVQE had minimal impact. Our findings provide insights into optimizing VQAs for electronic structure problems, paving the way for their application to more complex systems on near-term quantum devices.
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
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
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
Scientific Reports
ISSN
2045-2322
e-ISSN
2045-2322
Volume of the periodical
15
Issue of the periodical within the volume
1
Country of publishing house
DE - GERMANY
Number of pages
14
Pages from-to
15746
UT code for WoS article
001483188000039
EID of the result in the Scopus database
2-s2.0-105004296704