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

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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Publication Details

Journal
Journal of Chemical Theory and Computation
Published
2024-09-20
DOI
https://doi.org/10.1021/acs.jctc.4c00980
Citations
6
Primary Topic
Spectroscopy and Quantum Chemical Studies
Type
article
Field-Weighted Citation Impact
2.03

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article

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

Nancy Makri
6 citations
Journal of Chemical Theory and Computation
Spectroscopy and Quantum Chemical Studies
2.03
article

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

Nancy Makri
article en
6 citations

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.

Journal of Chemical Theory and ComputationVol. 20(19)
University of Illinois Urbana-Champaign (US)
Air Force Office of Scientific Research
Openalex Percentile: Top 13%
Spectroscopy and Quantum Chemical Studies
2.03
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