Two-Tier Modular Anharmonic Small Matrix Path Integral with Composite Spin-Boson Baths

IF 5.7 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2024-09-20 DOI:10.1021/acs.jctc.4c00980

Nancy Makri

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.

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带复合自旋玻色子浴的两层模块化非谐波小矩阵路径积分

非谐波小矩阵路径积分（anh-SMatPI）算法适用于复合环境，其中每个非谐波浴单元都与系统和自身的谐波浴耦合。传播矩阵通过对复合影响函数的数值评估获得，而复合影响函数是基于对每个浴槽模块的单独迭代路径积分计算得出的。该算法的数值精确性在耦合到一个、两个和 50 个单元的耗散 TLS 浴的两级系统（TLS）上得到了验证。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

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Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere.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.