{"title":"Two-Tier Modular Anharmonic Small Matrix Path Integral with Composite Spin-Boson Baths","authors":"Nancy Makri","doi":"10.1021/acs.jctc.4c00980","DOIUrl":null,"url":null,"abstract":"The anharmonic small matrix path integral (anh-SMatPI) algorithm is adapted to composite environments, where each anharmonic bath unit couples to the system and to its own harmonic bath. The propagation matrices are obtained from numerical evaluation of the composite influence functional, which is based on separate iterative path integral calculations for each bath module. The numerically exact nature of the algorithm is demonstrated on a two-level system (TLS) coupled to dissipative TLS baths of one, two, and 50 units.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":null,"pages":null},"PeriodicalIF":5.7000,"publicationDate":"2024-09-20","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.4c00980","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The anharmonic small matrix path integral (anh-SMatPI) algorithm is adapted to composite environments, where each anharmonic bath unit couples to the system and to its own harmonic bath. The propagation matrices are obtained from numerical evaluation of the composite influence functional, which is based on separate iterative path integral calculations for each bath module. The numerically exact nature of the algorithm is demonstrated on a two-level system (TLS) coupled to dissipative TLS baths of one, two, and 50 units.
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Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere.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.
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