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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Parsing the Influence Functional: Harmonic Bath Mapping and Anharmonic Small Matrix Path Integral
The influence functional (IF) encodes all the information required for calculating dynamical properties of a system in contact with its environment. A direct and simple procedure is introduced for extracting from a few numerical evaluations of the IF, without computing time correlation functions or evaluating integrals, the parameters required for path integral calculations, either within or beyond the harmonic mapping, and for assessing the accuracy of the harmonic bath approximation. Further, the small matrix decomposition of the path integral (SMatPI) is extended to anharmonic environments and the required matrices are constructed directly from the IF.
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- Award ID(s):
- 1955302
- PAR ID:
- 10537691
- Publisher / Repository:
- ACS Publications
- Date Published:
- Journal Name:
- The Journal of Physical Chemistry Letters
- Volume:
- 15
- Issue:
- 17
- ISSN:
- 1948-7185
- Page Range / eLocation ID:
- 4616 to 4622
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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