{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,15]],"date-time":"2026-06-15T14:46:24Z","timestamp":1781534784709,"version":"3.54.5"},"reference-count":19,"publisher":"MDPI AG","issue":"4","license":[{"start":{"date-parts":[[2026,4,13]],"date-time":"2026-04-13T00:00:00Z","timestamp":1776038400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"China National Institute of Standardization","award":["552025Y-12625-1"],"award-info":[{"award-number":["552025Y-12625-1"]}]},{"award":["552025Y-12625-1"],"award-info":[{"award-number":["552025Y-12625-1"]}],"id":[{"id":"https:\/\/ror.org\/03qzxj964","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Entropy"],"abstract":"<jats:p>The Variational Quantum Eigensolver (VQE), as one of the most promising quantum algorithms in the Noisy Intermediate-Scale Quantum (NISQ) era, exhibits unique advantages in quantum chemistry simulations. It provides a novel approach to solving molecular electronic structure problems that are difficult to handle with classical computing. However, the performance of the VQE algorithm in quantum chemistry simulation is jointly affected by multiple factors, and its application in practical scenarios still faces numerous challenges. This paper first outlines the basic principles of the VQE algorithm and its core application scenarios in quantum chemistry simulation. Subsequently, it systematically analyzes the mechanism of the influencing factors, such as molecular system characteristics and algorithm parameter design, focusing on exploring how each factor specifically influences the results. Finally, the current research status and limitations in the optimization of influencing factors are summarized, and future research directions are proposed. This work aims to provide theoretical reference and technical support for improving the performance of quantum chemistry simulation based on the VQE algorithm and promoting its practical application.<\/jats:p>","DOI":"10.3390\/e28040440","type":"journal-article","created":{"date-parts":[[2026,4,13]],"date-time":"2026-04-13T14:10:48Z","timestamp":1776089448000},"page":"440","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Analysis of Influencing Factors in Quantum Chemistry Simulation Based on VQE Algorithm"],"prefix":"10.3390","volume":"28","author":[{"given":"Meng","family":"Zhang","sequence":"first","affiliation":[{"name":"China National Institute of Standardization, Beijing 100191, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jian","family":"Kang","sequence":"additional","affiliation":[{"name":"China National Institute of Standardization, Beijing 100191, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qian","family":"Wu","sequence":"additional","affiliation":[{"name":"China National Institute of Standardization, Beijing 100191, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bing","family":"Han","sequence":"additional","affiliation":[{"name":"China National Institute of Standardization, Beijing 100191, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,4,13]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1038\/s41586-019-1614-4","article-title":"Analogue quantum chemistry simulation","volume":"574","author":"Shi","year":"2019","journal-title":"Nature"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"4213","DOI":"10.1038\/ncomms5213","article-title":"A variational eigenvalue solver on a photonic quantum processor","volume":"5","author":"Peruzzo","year":"2014","journal-title":"Nat. Commun."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"015004","DOI":"10.1103\/RevModPhys.94.015004","article-title":"Noisy intermediate-scale quantum algorithms","volume":"94","author":"Bharti","year":"2022","journal-title":"Rev. Mod. Phys."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"10856","DOI":"10.1021\/acs.chemrev.8b00803","article-title":"Quantum chemistry in the age of quantum computing","volume":"119","author":"Cao","year":"2019","journal-title":"Chem. Rev."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"242","DOI":"10.1038\/nature23879","article-title":"Hardware-efficient variational quantum eigensolver for small molecules and quantum magnets","volume":"549","author":"Kandala","year":"2017","journal-title":"Nature"},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"210","DOI":"10.1006\/aphy.2002.6254","article-title":"Fermionic quantum computation","volume":"298","author":"Bravyi","year":"2002","journal-title":"Ann. Phys."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"189725","DOI":"10.1109\/ACCESS.2025.3628966","article-title":"Accelerating parameter initialization in quantum chemical simulations via LSTM-FC-VQE","volume":"13","author":"Chang","year":"2025","journal-title":"IEEE Access"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"180509","DOI":"10.1103\/PhysRevLett.119.180509","article-title":"Error mitigation for short-depth quantum circuits","volume":"119","author":"Temme","year":"2017","journal-title":"Phys. Rev. Lett."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"2834","DOI":"10.1039\/D5CP03907J","article-title":"Limitations of quantum hardware for molecular energy estimation using VQE","volume":"28","author":"Carreras","year":"2026","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"369","DOI":"10.1146\/annurev-conmatphys-031119-050605","article-title":"Superconducting qubits: Current state of play","volume":"11","author":"Kjaergaard","year":"2020","journal-title":"Annu. Rev. Condens. Matter Phys."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.physrep.2022.08.003","article-title":"The variational quantum eigensolver: A review of methods and best practices","volume":"986","author":"Tilly","year":"2022","journal-title":"Phys. Rep."},{"key":"ref_12","unstructured":"Tarocco, F., Perali, A., and Pieri, P. (2025). Multi-QIDA Method for VQE State Preparation. arXiv."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"3007","DOI":"10.1038\/s41467-019-10988-2","article-title":"An adaptive variational algorithm for exact molecular simulations on a quantum computer","volume":"10","author":"Grimsley","year":"2019","journal-title":"Nat. Commun."},{"key":"ref_14","unstructured":"Gowrishankar, S., Ravi, G.S., Ding, N., and Gokhale, P. (2024). Logical Error Rates of [[4,2,2]]-Encoded Variational Quantum Eigensolver. arXiv."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"86","DOI":"10.1038\/s41534-025-01039-4","article-title":"Reducing the resources required by ADAPT-VQE using coupled exchange operators and improved subroutines","volume":"11","author":"Anastasiou","year":"2025","journal-title":"npj Quantum Inf."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"2491","DOI":"10.1021\/acs.jctc.3c01378","article-title":"Folded Spectrum VQE: A Quantum Computing Method for the Calculation of Molecular Excited States","volume":"20","author":"Thom","year":"2024","journal-title":"J. Chem. Theory Comput."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"013254","DOI":"10.1103\/PhysRevResearch.6.013254","article-title":"TETRIS-ADAPT-VQE: An Adaptive Algorithm That Yields Shallower, Denser Circuit Ans\u00e4tze","volume":"6","author":"Anastasiou","year":"2024","journal-title":"Phys. Rev. Res."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"104464","DOI":"10.1016\/j.dsp.2024.104464","article-title":"Differential Evolution VQE for Crypto-Currency Arbitrage. Quantum Optimization with Many Local Minima","volume":"148","author":"Carrascal","year":"2024","journal-title":"Digit. Signal Process."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"035101","DOI":"10.1088\/1402-4896\/ae2f3e","article-title":"Improving VQE Parameter Quality on Noisy Quantum Processors with Cost-Effective Readout Error Mitigation","volume":"101","author":"Belaloui","year":"2026","journal-title":"Phys. Scr."}],"container-title":["Entropy"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1099-4300\/28\/4\/440\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,4,13]],"date-time":"2026-04-13T14:10:56Z","timestamp":1776089456000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1099-4300\/28\/4\/440"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,4,13]]},"references-count":19,"journal-issue":{"issue":"4","published-online":{"date-parts":[[2026,4]]}},"alternative-id":["e28040440"],"URL":"https:\/\/doi.org\/10.3390\/e28040440","relation":{},"ISSN":["1099-4300"],"issn-type":[{"value":"1099-4300","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,4,13]]}}}