Leah P. Weisburn, Minsik Cho, Moritz Bensberg, Oinam Romesh Meitei, Markus Reiher and Troy Van Voorhis*,
{"title":"量子计算的多尺度嵌入","authors":"Leah P. Weisburn, Minsik Cho, Moritz Bensberg, Oinam Romesh Meitei, Markus Reiher and Troy Van Voorhis*, ","doi":"10.1021/acs.jctc.5c0024110.1021/acs.jctc.5c00241","DOIUrl":null,"url":null,"abstract":"<p >We present a novel multiscale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that facilitates BE calculations on extended systems using classical computers with limited memory resources. Benchmark data suggest the combination of these two strategies as a robust path in attaining the correlation energies of large realistic systems, combining the proven accuracy of BE with chemical and biological systems of interest in a lower computational cost method. Due to the flexible tunability of the resource requirements and systematic fragment construction, future developments in the realization of quantum computers naturally offer improved accuracy for multiscale BE calculations.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 9","pages":"4591–4603 4591–4603"},"PeriodicalIF":5.5000,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Multiscale Embedding for Quantum Computing\",\"authors\":\"Leah P. Weisburn, Minsik Cho, Moritz Bensberg, Oinam Romesh Meitei, Markus Reiher and Troy Van Voorhis*, \",\"doi\":\"10.1021/acs.jctc.5c0024110.1021/acs.jctc.5c00241\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >We present a novel multiscale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that facilitates BE calculations on extended systems using classical computers with limited memory resources. Benchmark data suggest the combination of these two strategies as a robust path in attaining the correlation energies of large realistic systems, combining the proven accuracy of BE with chemical and biological systems of interest in a lower computational cost method. Due to the flexible tunability of the resource requirements and systematic fragment construction, future developments in the realization of quantum computers naturally offer improved accuracy for multiscale BE calculations.</p>\",\"PeriodicalId\":45,\"journal\":{\"name\":\"Journal of Chemical Theory and Computation\",\"volume\":\"21 9\",\"pages\":\"4591–4603 4591–4603\"},\"PeriodicalIF\":5.5000,\"publicationDate\":\"2025-04-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Theory and Computation\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.jctc.5c00241\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Theory and Computation","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jctc.5c00241","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
We present a novel multiscale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that facilitates BE calculations on extended systems using classical computers with limited memory resources. Benchmark data suggest the combination of these two strategies as a robust path in attaining the correlation energies of large realistic systems, combining the proven accuracy of BE with chemical and biological systems of interest in a lower computational cost method. Due to the flexible tunability of the resource requirements and systematic fragment construction, future developments in the realization of quantum computers naturally offer improved accuracy for multiscale BE calculations.
期刊介绍:
The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.