{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,2,21]],"date-time":"2025-02-21T23:37:05Z","timestamp":1740181025523,"version":"3.37.3"},"reference-count":40,"publisher":"Wiley","license":[{"start":{"date-parts":[[2022,12,7]],"date-time":"2022-12-07T00:00:00Z","timestamp":1670371200000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["12005015","12004206"],"award-info":[{"award-number":["12005015","12004206"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Quantum Engineering"],"published-print":{"date-parts":[[2022,12,7]]},"abstract":"<jats:p>We describe a quantum chemistry simulation software program BQ-Chem, which can calculate the low-energy spectrum and potential energy surface of molecules on a quantum computer. BQ-Chem is based on the full quantum eigensolver (FQE), which is implemented with a quantum gradient descent algorithm. Benefiting from FQE, BQ-Chem can perform all the calculations on a quantum computer. Compared with the classical optimization methods which encounter the optimization difficulty of high-dimensional and multivariable functions in dealing with multielectron orbitals of macromolecules, FQE provides an exponential speedup. FQE works fully on a quantum computer; thus, BQ-Chem can be smoothly transited to future large-scale quantum computers.<\/jats:p>","DOI":"10.1155\/2022\/5872283","type":"journal-article","created":{"date-parts":[[2022,12,7]],"date-time":"2022-12-07T19:35:06Z","timestamp":1670441706000},"page":"1-13","source":"Crossref","is-referenced-by-count":0,"title":["BQ-Chem: A Quantum Software Program for Chemistry Simulation Based on the Full Quantum Eigensolver Algorithm"],"prefix":"10.1155","volume":"2022","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1177-0927","authenticated-orcid":true,"given":"Hang","family":"Li","sequence":"first","affiliation":[{"name":"Beijing Academy of Quantum Information Sciences, Beijing 100193, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Pan","family":"Gao","sequence":"additional","affiliation":[{"name":"Beijing Academy of Quantum Information Sciences, Beijing 100193, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jiang","family":"Zhang","sequence":"additional","affiliation":[{"name":"Beijing Academy of Quantum Information Sciences, Beijing 100193, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhiyuan","family":"Liu","sequence":"additional","affiliation":[{"name":"Beijing Academy of Quantum Information Sciences, Beijing 100193, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hai","family":"Wei","sequence":"additional","affiliation":[{"name":"Beijing QBoson Quantum Technology Co., Ltd., Beijing 100015, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7496-1248","authenticated-orcid":true,"given":"Kai","family":"Wen","sequence":"additional","affiliation":[{"name":"Beijing QBoson Quantum Technology Co., Ltd., Beijing 100015, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8312-1198","authenticated-orcid":true,"given":"Shijie","family":"Wei","sequence":"additional","affiliation":[{"name":"Beijing Academy of Quantum Information Sciences, Beijing 100193, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9023-1579","authenticated-orcid":true,"given":"Gui-Lu","family":"Long","sequence":"additional","affiliation":[{"name":"Beijing Academy of Quantum Information Sciences, Beijing 100193, China"},{"name":"State Key Laboratory of Low-Dimensional Quantum Physics and Department of Physics, Tsinghua University, Beijing 100084, China"},{"name":"Beijing National Research Center for Information Science and Technology and School of Information Tsinghua University, Beijing 100084, China"},{"name":"Frontier Science Center for Quantum Information, Beijing 100084, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","reference":[{"key":"1","doi-asserted-by":"publisher","DOI":"10.1007\/bf01011339"},{"key":"2","doi-asserted-by":"publisher","DOI":"10.1007\/bf02650179"},{"volume-title":"Classical and Quantum Computation","year":"2002","author":"A. Yu Kitaev","key":"3"},{"key":"4","doi-asserted-by":"publisher","DOI":"10.1103\/physrevlett.95.110407"},{"key":"5","doi-asserted-by":"publisher","DOI":"10.1103\/physrevlett.98.150402"},{"volume-title":"Quantum Computation and Quantum Information","year":"2010","author":"M. A. Nielsen","key":"6"},{"key":"7","doi-asserted-by":"publisher","DOI":"10.1126\/science.1113479"},{"key":"8","doi-asserted-by":"publisher","DOI":"10.1038\/srep06603"},{"key":"9","doi-asserted-by":"publisher","DOI":"10.1038\/s41567-019-0704-4"},{"key":"10","doi-asserted-by":"publisher","DOI":"10.1038\/s41534-019-0187-2"},{"key":"11","doi-asserted-by":"publisher","DOI":"10.1088\/0253-6102\/45\/5\/013"},{"key":"12","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms5213"},{"key":"13","doi-asserted-by":"publisher","DOI":"10.1088\/1367-2630\/18\/2\/023023"},{"key":"14","doi-asserted-by":"publisher","DOI":"10.22331\/q-2018-08-06-79"},{"key":"15","doi-asserted-by":"publisher","DOI":"10.34133\/2020\/1486935"},{"key":"16","doi-asserted-by":"publisher","DOI":"10.3390\/e21121218"},{"article-title":"Mog-vqe: multiobjective genetic variational quantum eigensolver","year":"2020","author":"D. Chivilikhin","key":"17"},{"key":"18","doi-asserted-by":"publisher","DOI":"10.1038\/s41534-021-00368-4"},{"key":"19","doi-asserted-by":"publisher","DOI":"10.1103\/physrevlett.126.070504"},{"key":"20","doi-asserted-by":"publisher","DOI":"10.1002\/que2.49"},{"key":"21","doi-asserted-by":"publisher","DOI":"10.1002\/med.21816"},{"key":"22","doi-asserted-by":"publisher","DOI":"10.1088\/1367-2630\/ab2a9e"},{"issue":"93","key":"23","article-title":"Modern quantum mechanics, revised edition","volume":"63","author":"J. J. Sakurai","year":"1995","journal-title":"American Journal of Physics"},{"key":"24","doi-asserted-by":"publisher","DOI":"10.1103\/physrev.36.57"},{"key":"25","doi-asserted-by":"publisher","DOI":"10.1103\/physrev.91.528"},{"issue":"1063","key":"26","first-page":"542","article-title":"Electronic wave functions-i. a general method of calculation for the stationary states of any molecular system","volume":"200","author":"S. F. Boys","year":"1950","journal-title":"Proceedings of the Royal Society of London, Series A: Mathematical and Physical Sciences"},{"issue":"1064","key":"27","first-page":"125","article-title":"Electronic wave functions ii. a calculation for the ground state of the beryllium atom","volume":"201","author":"S. F. Boys","year":"1950","journal-title":"Proceedings of the Royal Society of London, Series A: Mathematical and Physical Sciences"},{"key":"28","doi-asserted-by":"publisher","DOI":"10.1063\/1.1672702"},{"volume-title":"Introduction to Computational Chemistry","year":"2017","author":"J. Frank","key":"29"},{"key":"30","doi-asserted-by":"publisher","DOI":"10.1103\/physrev.81.385"},{"key":"31","doi-asserted-by":"publisher","DOI":"10.1103\/revmodphys.35.496"},{"key":"32","doi-asserted-by":"publisher","DOI":"10.1103\/physrevlett.108.190502"},{"key":"33","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms8654"},{"volume-title":"The Fermionic Canonical Commutation Relations and the jordan-wigner Transform","year":"2005","author":"M. A. Nielsen","key":"34"},{"key":"35","doi-asserted-by":"publisher","DOI":"10.1088\/1367-2630\/aac54f"},{"key":"36","doi-asserted-by":"publisher","DOI":"10.1103\/physrevlett.86.1082"},{"key":"37","doi-asserted-by":"publisher","DOI":"10.1063\/1.4768229"},{"key":"38","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24969"},{"key":"39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00450"},{"key":"40","doi-asserted-by":"publisher","DOI":"10.1006\/aphy.2002.6254"}],"container-title":["Quantum Engineering"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/downloads.hindawi.com\/journals\/que\/2022\/5872283.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/downloads.hindawi.com\/journals\/que\/2022\/5872283.xml","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/downloads.hindawi.com\/journals\/que\/2022\/5872283.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2022,12,7]],"date-time":"2022-12-07T19:35:13Z","timestamp":1670441713000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.hindawi.com\/journals\/que\/2022\/5872283\/"}},"subtitle":[],"editor":[{"given":"Guo-Xing","family":"Miao","sequence":"additional","affiliation":[],"role":[{"role":"editor","vocabulary":"crossref"}]}],"short-title":[],"issued":{"date-parts":[[2022,12,7]]},"references-count":40,"alternative-id":["5872283","5872283"],"URL":"https:\/\/doi.org\/10.1155\/2022\/5872283","relation":{},"ISSN":["2577-0470"],"issn-type":[{"type":"electronic","value":"2577-0470"}],"subject":[],"published":{"date-parts":[[2022,12,7]]}}}