Kink Sum for Long-Memory Small Matrix Path Integral Dynamics

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The small matrix decomposition of the real-time path integral (SMatPI) allows for numerically exact and efficient propagation of the reduced density matrix (RDM) for system-bath Hamiltonians. Its high efficiency lies in the small size of the SMatPI matrices employed in the iterative algorithm, whose size is equal to that of the full RDM. By avoiding the storage and multiplication of large tensors, the SMatPI algorithm is applicable in multistate systems under a variety of conditions. The main computational effort is the evaluation of path sums within the entangled memory length to construct the SMatPI matrices. A number of methods are available for this task, each with its own favorable parameter regime, but calculations with strong system-bath coupling and long memory at low temperatures remain out of reach. The present paper evaluates the path sums by binning the paths (in forward time only) based on their amplitudes, which depend on the number and type of kinks they contain. The algorithm is very efficient, leading to a dramatic acceleration of path sums and significantly extending the accessible memory length in the most challenging regimes.

Original languageEnglish (US)
Pages (from-to)2469-2480
Number of pages12
JournalJournal of Physical Chemistry B
Issue number10
StatePublished - Mar 14 2024

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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