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Erpenbeck A, Hertlein C, Schinabeck C, et al. Extending the hierarchical quantum master equation approach to low temperatures and realistic band structures. J Chem Phys. 2018;149(6):064106doi: 10.1063/1.5041716.
Erpenbeck, A., Hertlein, C., Schinabeck, C., & Thoss, M. (2018). Extending the hierarchical quantum master equation approach to low temperatures and realistic band structures. The Journal of chemical physics, 149(6), 064106. https://doi.org/10.1063/1.5041716
Erpenbeck, A, et al. "Extending the hierarchical quantum master equation approach to low temperatures and realistic band structures." The Journal of chemical physics vol. 149,6 (2018): 064106. doi: https://doi.org/10.1063/1.5041716
Erpenbeck A, Hertlein C, Schinabeck C, Thoss M. Extending the hierarchical quantum master equation approach to low temperatures and realistic band structures. J Chem Phys. 2018 Aug 14;149(6):064106. doi: 10.1063/1.5041716. PMID: 30111120.
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J Chem Phys. 2018 Aug 14;149(6):064106. doi: 10.1063/1.5041716.

Extending the hierarchical quantum master equation approach to low temperatures and realistic band structures.

The Journal of chemical physics

A Erpenbeck, C Hertlein, C Schinabeck, M Thoss

Affiliations

  1. Institute for Theoretical Physics and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Staudtstr. 7/B2, D-91058 Erlangen, Germany.

PMID: 30111120 DOI: 10.1063/1.5041716

Abstract

The hierarchical quantum master equation (HQME) approach is an accurate method to describe quantum transport in interacting nanosystems. It generalizes perturbative master equation approaches by including higher-order contributions as well as non-Markovian memory and allows for the systematic convergence to the numerically exact result. As the HQME method relies on a decomposition of the bath correlation function in terms of exponentials, however, its application to systems at low temperatures coupled to baths with complexer band structures has been a challenge. In this publication, we outline an extension of the HQME approach, which uses re-summation over poles and can be applied to calculate transient currents at a numerical cost that is independent of temperature and band structure of the baths. We demonstrate the performance of the extended HQME approach for noninteracting tight-binding model systems of increasing complexity as well as for the spinless Anderson-Holstein model.

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