Related papers: Excitation transport in quantum devices: analytica…
The influence of charging effects on time-dependent transport in small semiconductor quantum dots with arbitrary level spectra is studied. Starting from an explicit time-dependent tunneling Hamiltonian, a non-Markovian Master equation is…
We report equilibrium and non-equilibrium conductance of terphenyl molecules with different anchoring groups including sulfur and nitrogen atom. The corresponding molecules are terphenyl-dithiols(TPDT) and diamino-terphenyl(DATP). The…
Integrable and non-integrable systems have very different transport properties. In this work, we highlight these differences for specific one dimensional models of interacting lattice fermions using numerical exact diagonalization. We…
We study a two-dimensional fermionic QFT used to model 1D strongly correlated electrons in the presence of a time-dependent impurity that drives the system out of equilibrium. In contrast to previous investigations, we consider a dynamic…
Electronic transport through a two-level system driven by external electric field and coupled to (magnetic or non-magnetic) electron reservoirs is considered theoretically. The basic transport characteristics such as current and tunnel…
Time-dependent driving influences the quantum and thermodynamic fluctuations of a system, changing the familiar physical picture of electronic noise which is an important source of information the about microscopic mechanism of quantum…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons,…
We investigate the trade-offs between accuracy and efficiency for several flavors of the dissipative mode-space NEGF algorithm with the self-consistent Born approximation for DFT Hamiltonians. Using these models, we then demonstrate the…
We study the problem of calculating transport properties of interacting quantum systems, specifically electrical and thermal conductivities, by computing the non-equilibrium steady state (NESS) of the system biased by contacts. Our approach…
An efficient and compact approach to the inclusion of dissipative effects in Non-Equilibrium Green's Function (NEGF) simulations of electronic systems is introduced. The algorithm is based on two well known methods in the literature,…
The investigation of the phenomenon of dephasing assisted quantum transport, which happens when the presence of dephasing benefits the efficiency of this process, has been mainly focused on Markovian scenarios associated with constant and…
Stationary electric transport in semiconductor nanostructures is studied by the method of nonequilibrium Green functions. In the case of sequential tunneling the results are compared with density matrix theory, providing almost identical…
We test the Transient Time Correlation Function (TTCF) method to compute nonequilibrium transport coefficients, highlighting its conceptual and practical difference from the standard time-average approach. While time averages extract…
Time-resolved electron transport in nano-devices is described by means of a time-nonlocal quantum master equation for the reduced density operator. Our formulation allows for arbitrary time dependences of any device or contact parameter.…
Kinetic equations governing time evolution of positions and momenta of atoms in extended systems are derived using quantum-classical ensembles within the Non-Equilibrium Statistical Operator Method (NESOM). Ions are treated classically,…
In this thesis we showed that Non-equilibrium Green's Function Perturbation Theory (NEGF) is really the overarching perturbative transport theory. This is shown in great detail by using NEGF as a starting point and developing in 3…
Using the finite-element discrete variable representation of the nonequilibrium Green's function (NEGF) we extend previous work [K.~Balzer et al., Phys. Rev. A \textbf{81}, 022510 (2010)] to nonequilibrium situations and compute---from the…
The theory of transport phenomena in multicomponent electrolyte solutions is presented here through the integration of continuum mechanics, electromagnetism, and non-equilibrium thermodynamics. The governing equations of irreversible…