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

Nancy Makri
Published in: Journal of chemical theory and computation (2024)
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.
Keyphrases
  • density functional theory
  • machine learning
  • deep learning
  • molecular dynamics
  • room temperature
  • computed tomography
  • single molecule
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