Related papers: Atomistic modeling of dynamical quantum transport
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
We report on dynamical quantum transport simulations for realistic molecular devices based on an approximate formulation of time-dependent Density Functional Theory with open boundary conditions. The method allows for the computation of…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…
We present a theoretical study of the electronic transport through a many-level quantum dot driven by time-dependent signals applied at the contacts to the leads. If the barriers oscillate out of phase the system operates like a turnstile…
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…
An exact theoretical framework based on Time Dependent Density Functional Theory (TDDFT) is proposed in order to deal with the time-dependent quantum transport in fully interacting systems. We use a \textit{partition-free} approach by Cini…
We present a time-dependent study of electron transport through a strongly correlated quantum dot. The time-dependent current is obtained with the multiple-probe battery method, while adiabatic lattice density functional theory in the Bethe…
To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the…
The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…
We present recent advances in Density Functional Theory (DFT) for applications to the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular…
In a recent article, Chiang and Hsu [The Journal of Chemical Physics 153, 044103 (2020)] examine one and two site electronic junctions identically connected to finite reservoirs. For these two examples, they derive analytical solutions, as…
We propose a transport probe scheme to detect the nonadiabatic transition caused by Majornana moving, which is relevant to the braiding operations in topological quantum computation. The scheme is largely based on a time dependent…
Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated…
This research demonstrates analytical time-dependent non-equilibrium green function (TD-NEGF) algorithms to investigate dynamical functionalities of quantum devices, especially for photon-assisted transports. Together with the lumped…
A confined system of non-interacting electrons, subject to the combined effect of a time-dependent potential and different external chemical-potentials, is considered. The current flowing through such a system is obtained for arbitrary…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
We develop a new approach to electron transport in mesoscopic systems by using a particular single-particle basis. Although this basis generates redundant many-particle amplitudes, it greatly simplifies the treatment. By using our method…
Real-time nonequilibrium quantum dynamics of electrons in double-dot Aharonov-Bohm (AB) interferometers is studied using an exact solution of the master equation. The building of the coherence between the two electronic paths shows up via…
The Driven Liouville von Neumann approach [J. Chem. Theory Comput. 10, 2927-2941 (2014)] is a computationally efficient simulation method for modeling electron dynamics in molecular electronics junctions. Previous numerical simulations have…