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Title: On the memory kernel and the reduced system propagator

Abstract

We relate the memory kernel in the Nakajima–Zwanzig–Mori time-convolution approach to the reduced system propagator which is often used to obtain the kernel in the Tokuyama–Mori time-convolutionless approach. The connection provides a robust and simple formalism to compute the memory kernel for a generalized system-bath model circumventing the need to compute high order system-bath observables, thus streamlining the use of numerically exact solvers for calculating the memory kernel. We illustrate this for a model system with electron-electron and electron-phonon couplings, driven away from equilibrium.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3];  [1]
+ Show Author Affiliations
  1. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
  2. Univ. of Colorado, Denver, CO (United States). Dept. of Chemistry
  3. Univ. of Freiburg, Freiburg (Germany). Inst. of Physics
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1543880
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 149; Journal Issue: 10; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Physics

Citation Formats

Kidon, Lyran, Wang, Haobin, Thoss, Michael, and Rabani, Eran. On the memory kernel and the reduced system propagator. United States: N. p., 2018. Web. doi:10.1063/1.5047446.
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Kidon, Lyran, Wang, Haobin, Thoss, Michael, & Rabani, Eran. On the memory kernel and the reduced system propagator. United States. doi:10.1063/1.5047446.
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Kidon, Lyran, Wang, Haobin, Thoss, Michael, and Rabani, Eran. Wed . "On the memory kernel and the reduced system propagator". United States. doi:10.1063/1.5047446. https://www.osti.gov/servlets/purl/1543880.
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@article{osti_1543880,
title = {On the memory kernel and the reduced system propagator},
author = {Kidon, Lyran and Wang, Haobin and Thoss, Michael and Rabani, Eran},
abstractNote = {We relate the memory kernel in the Nakajima–Zwanzig–Mori time-convolution approach to the reduced system propagator which is often used to obtain the kernel in the Tokuyama–Mori time-convolutionless approach. The connection provides a robust and simple formalism to compute the memory kernel for a generalized system-bath model circumventing the need to compute high order system-bath observables, thus streamlining the use of numerically exact solvers for calculating the memory kernel. We illustrate this for a model system with electron-electron and electron-phonon couplings, driven away from equilibrium.},
doi = {10.1063/1.5047446},
journal = {Journal of Chemical Physics},
number = 10,
volume = 149,
place = {United States},
year = {2018},
month = {9}
}
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DOI:  10.1063/1.5047446
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    • WIREs Computational Molecular Science, Vol. 10, Issue 3
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