Perspective: Theory of quantum transport in molecular junctions

M Thoss, F Evers - The Journal of chemical physics, 2018 - pubs.aip.org
Molecular junctions, where single molecules are bound to metal or semiconductor
electrodes, represent a unique architecture to investigate molecules in a distinct …

Hierarchical quantum master equation approach to electronic-vibrational coupling in nonequilibrium transport through nanosystems

C Schinabeck, A Erpenbeck, R Härtle, M Thoss - Physical Review B, 2016 - APS
Within the hierarchical quantum master equation (HQME) framework, an approach is
presented, which allows a numerically exact description of nonequilibrium charge transport …

Nonequilibrium quantum systems with electron-phonon interactions: Transient dynamics and approach to steady state

EY Wilner, H Wang, M Thoss, E Rabani - Physical Review B, 2014 - APS
The nonequilibrium dynamics of a quantum dot with electron-phonon interactions described
by a generalized Holstein model is presented. A combination of methodologies, including …

Nonequilibrium open quantum systems with multiple bosonic and fermionic environments: A hierarchical equations of motion approach

J Bätge, Y Ke, C Kaspar, M Thoss - Physical Review B, 2021 - APS
We present a hierarchical equations of motion approach, which allows a numerically exact
simulation of nonequilibrium transport in general open quantum systems involving multiple …

Auxiliary master equation approach within matrix product states: Spectral properties of the nonequilibrium Anderson impurity model

A Dorda, M Ganahl, HG Evertz, W Von Der Linden… - Physical Review B, 2015 - APS
Within the recently introduced auxiliary master equation approach it is possible to address
steady state properties of strongly correlated impurity models, small molecules, or clusters …

Hierarchical quantum master equation approach to electronic-vibrational coupling in nonequilibrium transport through nanosystems: Reservoir formulation and …

C Schinabeck, R Härtle, M Thoss - Physical Review B, 2018 - APS
We present a hierarchical quantum master equation (HQME) approach which provides a
numerically exact description of nonequilibrium charge transport in nanosystems with …

Nonadiabatic vibronic effects in single-molecule junctions: A theoretical study using the hierarchical equations of motion approach

C Kaspar, A Erpenbeck, J Bätge, C Schinabeck… - Physical Review B, 2022 - APS
The interaction between electronic and vibrational degrees of freedom is an important
mechanism in nonequilibrium charge transport through molecular nanojunctions. While …

Transient dynamics and waiting time distribution of molecular junctions in the polaronic regime

R Seoane Souto, R Avriller, RC Monreal… - Physical Review B, 2015 - APS
We develop a theoretical approach to study the transient dynamics and the time-dependent
statistics for the Anderson-Holstein model in the regime of strong electron-phonon coupling …

Charge density wave breakdown in a heterostructure with electron-phonon coupling

D Jansen, C Jooss, F Heidrich-Meisner - Physical Review B, 2021 - APS
Understanding the influence of vibrational degrees of freedom on transport through a
heterostructure poses considerable theoretical and numerical challenges. In this work, we …

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

A Erpenbeck, C Hertlein, C Schinabeck… - The Journal of chemical …, 2018 - pubs.aip.org
The hierarchical quantum master equation (HQME) approach is an accurate method to
describe quantum transport in interacting nanosystems. It generalizes perturbative master …