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This paper reports the release of PathSum, a new software suite of state-of-the-art path integral methods for studying the dynamics of single or extended systems coupled to harmonic environments. The package includes two modules, suitable for system–bath problems and extended systems comprising many coupled system–bath units, and is offered in C++ and Fortran implementations. The system–bath module offers the recently developed small matrix path integral (SMatPI) and the well-established iterative quasi-adiabatic propagator path integral (i-QuAPI) method for iteration of the reduced density matrix of the system. In the SMatPI module, the dynamics within the entanglement interval can be computed using QuAPI, the blip sum, time evolving matrix product operators, or the quantum–classical path integral method. These methods have distinct convergence characteristics and their combination allows a user to access a variety of regimes. The extended system module provides the user with two algorithms of the modular path integral method, applicable to quantum spin chains or excitonic molecular aggregates. An overview of the methods and code structure is provided, along with guidance on method selection and representative examples.
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Path Integral over Equivalence Classes for Quantum Dynamics with Static Disorder
An efficient, fully quantum mechanical real-time path integral method for including the effects of static disorder in the dynamics of systems coupled to common or local harmonic baths is presented. Rather than performing a large number of demanding calculations for different realizations of the system Hamiltonian, the influence of the bath is captured through a single evaluation of the path sum by grouping the system paths into equivalence classes of fixed system amplitudes. The method is illustrated with several analytical and numerical examples that show a variety of nontrivial effects arising from the interplay among coherence, dissipation, thermal fluctuations and geometric phases.
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- Award ID(s):
- 1955302
- PAR ID:
- 10537685
- Publisher / Repository:
- ACS Publications
- Date Published:
- Journal Name:
- The Journal of Physical Chemistry Letters
- Volume:
- 15
- Issue:
- 5
- ISSN:
- 1948-7185
- Page Range / eLocation ID:
- 1462 to 1468
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
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Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1021/acs.jpclett.3c03555
