{"title":"开放量子系统中量子动力学的非马尔可夫效应研究。","authors":"Mariia Ivanchenko, Peter L Walters, Fei Wang","doi":"10.1021/acs.jctc.4c01632","DOIUrl":null,"url":null,"abstract":"<p><p>The reduced description of the quantum dynamic processes in the condensed phase environment leads to the equation of motion with a memory kernel. Such a memory effect, termed non-Markovianity, presents more complex dynamics compared to its memoryless or Markovian counterpart, and many chemical systems have been demonstrated through numerical simulations to exhibit non-Markovian quantum dynamics. Explicitly how the memory impacts the dynamic process remains largely unexplored. In this work, we focus on ways to separate the non-Markovian contributions from the dynamics and study the non-Markovian effects. Specifically, we developed a rigorous procedure for mapping the exact non-Markovian quantum propagator to the Lindblad form. Consequently, it allows us to extract the negative decay rate from the Lindbladian that is the signature of the non-Markovianity. By including or excluding the negative rate in the time evolution, we can decisively pinpoint the influence of non-Markovianity on the system's properties such as coherence, entanglement, and equilibrium state distribution. The understanding of such memory effects on the dynamic process suggests the possibility of leveraging non-Markovianity for quantum control.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":" ","pages":""},"PeriodicalIF":5.7000,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Investigating Non-Markovian Effects on Quantum Dynamics in Open Quantum Systems.\",\"authors\":\"Mariia Ivanchenko, Peter L Walters, Fei Wang\",\"doi\":\"10.1021/acs.jctc.4c01632\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>The reduced description of the quantum dynamic processes in the condensed phase environment leads to the equation of motion with a memory kernel. Such a memory effect, termed non-Markovianity, presents more complex dynamics compared to its memoryless or Markovian counterpart, and many chemical systems have been demonstrated through numerical simulations to exhibit non-Markovian quantum dynamics. Explicitly how the memory impacts the dynamic process remains largely unexplored. In this work, we focus on ways to separate the non-Markovian contributions from the dynamics and study the non-Markovian effects. Specifically, we developed a rigorous procedure for mapping the exact non-Markovian quantum propagator to the Lindblad form. Consequently, it allows us to extract the negative decay rate from the Lindbladian that is the signature of the non-Markovianity. By including or excluding the negative rate in the time evolution, we can decisively pinpoint the influence of non-Markovianity on the system's properties such as coherence, entanglement, and equilibrium state distribution. The understanding of such memory effects on the dynamic process suggests the possibility of leveraging non-Markovianity for quantum control.</p>\",\"PeriodicalId\":45,\"journal\":{\"name\":\"Journal of Chemical Theory and Computation\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":5.7000,\"publicationDate\":\"2025-06-12\",\"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.4c01632\",\"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://doi.org/10.1021/acs.jctc.4c01632","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Investigating Non-Markovian Effects on Quantum Dynamics in Open Quantum Systems.
The reduced description of the quantum dynamic processes in the condensed phase environment leads to the equation of motion with a memory kernel. Such a memory effect, termed non-Markovianity, presents more complex dynamics compared to its memoryless or Markovian counterpart, and many chemical systems have been demonstrated through numerical simulations to exhibit non-Markovian quantum dynamics. Explicitly how the memory impacts the dynamic process remains largely unexplored. In this work, we focus on ways to separate the non-Markovian contributions from the dynamics and study the non-Markovian effects. Specifically, we developed a rigorous procedure for mapping the exact non-Markovian quantum propagator to the Lindblad form. Consequently, it allows us to extract the negative decay rate from the Lindbladian that is the signature of the non-Markovianity. By including or excluding the negative rate in the time evolution, we can decisively pinpoint the influence of non-Markovianity on the system's properties such as coherence, entanglement, and equilibrium state distribution. The understanding of such memory effects on the dynamic process suggests the possibility of leveraging non-Markovianity for quantum control.
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.