Removing instabilities in the hierarchical equations of motion: Exact and approximate projection approaches
Abstract
The hierarchical equations of motion (HEOM) provide a numerically exact approach for computing the reduced dynamics of a quantum system linearly coupled to a bath. We have found that HEOM contains temperature-dependent instabilities that grow exponentially in time. In the case of continuous-bath models, these instabilities may be delayed to later times by increasing the hierarchy dimension; however, for systems coupled to discrete, nondispersive modes, increasing the hierarchy dimension does little to alleviate the problem. We show that these instabilities can also be removed completely at a potentially much lower cost via projection onto the space of stable eigenmodes; furthermore, we find that for discrete-bath models at zero temperature, the remaining projected dynamics computed with few hierarchy levels are essentially identical to the exact dynamics that otherwise might require an intractably large number of hierarchy levels for convergence. Recognizing that computation of the eigenmodes might be prohibitive, e.g., for large or strongly coupled models, we present a Prony filtration algorithm that may be useful as an alternative for accomplishing this projection when diagonalization is too costly. We present results demonstrating the efficacy of HEOM projected via diagonalization and Prony filtration. Finally, we discuss issues associated with the non-normality of HEOM.
- Authors:
-
- Columbia Univ., New York, NY (United States)
- Publication Date:
- Research Org.:
- Krell Institute, Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC); National Science Foundation (NSF)
- OSTI Identifier:
- 1610347
- Alternate Identifier(s):
- OSTI ID: 1512551
- Grant/Contract Number:
- FG02-97ER25308; CHE-1839464
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 150; Journal Issue: 18; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Physics
Citation Formats
Dunn, Ian S., Tempelaar, Roel, and Reichman, David R. Removing instabilities in the hierarchical equations of motion: Exact and approximate projection approaches. United States: N. p., 2019.
Web. doi:10.1063/1.5092616.
Dunn, Ian S., Tempelaar, Roel, & Reichman, David R. Removing instabilities in the hierarchical equations of motion: Exact and approximate projection approaches. United States. https://doi.org/10.1063/1.5092616
Dunn, Ian S., Tempelaar, Roel, and Reichman, David R. Fri .
"Removing instabilities in the hierarchical equations of motion: Exact and approximate projection approaches". United States. https://doi.org/10.1063/1.5092616. https://www.osti.gov/servlets/purl/1610347.
@article{osti_1610347,
title = {Removing instabilities in the hierarchical equations of motion: Exact and approximate projection approaches},
author = {Dunn, Ian S. and Tempelaar, Roel and Reichman, David R.},
abstractNote = {The hierarchical equations of motion (HEOM) provide a numerically exact approach for computing the reduced dynamics of a quantum system linearly coupled to a bath. We have found that HEOM contains temperature-dependent instabilities that grow exponentially in time. In the case of continuous-bath models, these instabilities may be delayed to later times by increasing the hierarchy dimension; however, for systems coupled to discrete, nondispersive modes, increasing the hierarchy dimension does little to alleviate the problem. We show that these instabilities can also be removed completely at a potentially much lower cost via projection onto the space of stable eigenmodes; furthermore, we find that for discrete-bath models at zero temperature, the remaining projected dynamics computed with few hierarchy levels are essentially identical to the exact dynamics that otherwise might require an intractably large number of hierarchy levels for convergence. Recognizing that computation of the eigenmodes might be prohibitive, e.g., for large or strongly coupled models, we present a Prony filtration algorithm that may be useful as an alternative for accomplishing this projection when diagonalization is too costly. We present results demonstrating the efficacy of HEOM projected via diagonalization and Prony filtration. Finally, we discuss issues associated with the non-normality of HEOM.},
doi = {10.1063/1.5092616},
journal = {Journal of Chemical Physics},
number = 18,
volume = 150,
place = {United States},
year = {Fri May 10 00:00:00 EDT 2019},
month = {Fri May 10 00:00:00 EDT 2019}
}
Web of Science
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