On the memory kernel and the reduced system propagator

Kidon, Lyran; Wang, Haobin; Thoss, Michael; Rabani, Eran

doi:10.1063/1.5047446

On the memory kernel and the reduced system propagator

Journal Article · Wed Sep 12 00:00:00 EDT 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5047446· OSTI ID:1543880

^[1]; ^[2]; Thoss, Michael ^[3]; Rabani, Eran ^[1]

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

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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1543880

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 10 Vol. 149; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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