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:
-
- Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
- Univ. of Colorado, Denver, CO (United States). Dept. of Chemistry
- 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.
Kidon, Lyran, Wang, Haobin, Thoss, Michael, & Rabani, Eran. On the memory kernel and the reduced system propagator. United States. doi:10.1063/1.5047446.
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.
@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}
}
Other availability
Cited by: 9 works
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Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations
journal, August 2019
- Wei, Wei; Huang, Baibiao; Dai, Ying
- WIREs Computational Molecular Science, Vol. 10, Issue 3
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