{"title":"纠缠非厄米开放系统的变分方法。","authors":"Jiarui Zeng, Wen-Qiang Xie, Yang Zhao","doi":"10.1021/acs.jctc.5c00018","DOIUrl":null,"url":null,"abstract":"<p><p>The pseudomode model effectively captures the nonperturbative dynamics of open quantum systems with significantly reduced degrees of freedom. However, it is limited by the exponential growth of the Hilbert space dimension. To overcome the computational challenges, we propose a novel method that combines the multiple Davydov Ansatz with the Choi-Jamiolkowski isomorphism. Within this framework, the Lindblad equation is transformed into the non-Hermitian Schrödinger equation in a double Hilbert space, with its dynamics determined using the time-dependent variational principle. Three cases are calculated to demonstrate the effectiveness of the proposed method. We first discuss how the Davydov Ansatz works for the model with a single pseudomode. Extending the method to multiple pseudomodes, we show that the Ansatz effectively circumvents the exponential growth of the Hilbert space. Additionally, the method is also capable of addressing potential intersections that emerge in multibath scenarios. This approach offers potential applicability to various types of pseudomode models and other dissipative systems, providing a promising tool for the studies of open quantum dynamics.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":" ","pages":"3857-3866"},"PeriodicalIF":5.8000,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Variational Approach to Entangled Non-Hermitian Open Systems.\",\"authors\":\"Jiarui Zeng, Wen-Qiang Xie, Yang Zhao\",\"doi\":\"10.1021/acs.jctc.5c00018\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>The pseudomode model effectively captures the nonperturbative dynamics of open quantum systems with significantly reduced degrees of freedom. However, it is limited by the exponential growth of the Hilbert space dimension. To overcome the computational challenges, we propose a novel method that combines the multiple Davydov Ansatz with the Choi-Jamiolkowski isomorphism. Within this framework, the Lindblad equation is transformed into the non-Hermitian Schrödinger equation in a double Hilbert space, with its dynamics determined using the time-dependent variational principle. Three cases are calculated to demonstrate the effectiveness of the proposed method. We first discuss how the Davydov Ansatz works for the model with a single pseudomode. Extending the method to multiple pseudomodes, we show that the Ansatz effectively circumvents the exponential growth of the Hilbert space. Additionally, the method is also capable of addressing potential intersections that emerge in multibath scenarios. This approach offers potential applicability to various types of pseudomode models and other dissipative systems, providing a promising tool for the studies of open quantum dynamics.</p>\",\"PeriodicalId\":45,\"journal\":{\"name\":\"Journal of Chemical Theory and Computation\",\"volume\":\" \",\"pages\":\"3857-3866\"},\"PeriodicalIF\":5.8000,\"publicationDate\":\"2025-04-22\",\"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://doi.org/10.1021/acs.jctc.5c00018\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/4/3 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Theory and Computation","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1021/acs.jctc.5c00018","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/4/3 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Variational Approach to Entangled Non-Hermitian Open Systems.
The pseudomode model effectively captures the nonperturbative dynamics of open quantum systems with significantly reduced degrees of freedom. However, it is limited by the exponential growth of the Hilbert space dimension. To overcome the computational challenges, we propose a novel method that combines the multiple Davydov Ansatz with the Choi-Jamiolkowski isomorphism. Within this framework, the Lindblad equation is transformed into the non-Hermitian Schrödinger equation in a double Hilbert space, with its dynamics determined using the time-dependent variational principle. Three cases are calculated to demonstrate the effectiveness of the proposed method. We first discuss how the Davydov Ansatz works for the model with a single pseudomode. Extending the method to multiple pseudomodes, we show that the Ansatz effectively circumvents the exponential growth of the Hilbert space. Additionally, the method is also capable of addressing potential intersections that emerge in multibath scenarios. This approach offers potential applicability to various types of pseudomode models and other dissipative systems, providing a promising tool for the studies of open quantum dynamics.
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.