Related papers: Zandpack: A General Tool for Time-dependent Transp…
The study of open-shell nanographenes has relied on a paradigm where spins are the only low-energy degrees of freedom. Here we show that some nanographenes can host low-energy excitations that include strongly coupled spin and orbital…
We consider the time-dependent thermal pure quantum state method and introduce the efficient scheme to evaluate the change in physical quantities induced by the time-dependent perturbations, which has been proposed in our previous paper [H.…
A simple model which combines tight-binding (TB) approximation with parameters derived from first principle calculations is developed for studying the influence of edge passivation and uniaxial strain on electron effective mass of armchair…
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…
We describe a semi-empirical atomic basis Extended H\"uckel Theoretical (EHT) technique that can be used to calculate bulk bandstructure, surface density of states, electronic transmission and interfacial chemistry of various materials…
Tkwant is a Python package for the simulation of quantum nanoelectronics devices to which external time-dependent perturbations are applied. Tkwant is an extension of the Kwant package (https://kwant-project.org/) and can handle the same…
We present a new paradigm for the dynamical simulation of interacting many-boson open quantum systems. The method relies on a variational ansatz for the $n$-boson density matrix, in terms of a superposition of photon-added coherent states.…
Simulations of quantum transport in coherent conductors have evolved into mature techniques that are used in fields of physics ranging from electrical engineering to quantum nanoelectronics and material science. The most efficient…
We present an investigation in the device parameter space of band-to-band tunneling in nanowires with a diamond cubic or zincblende crystalline structure. Results are obtained from quantum transport simulations based on Non-Equilibrium…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
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…
Electromagnetic transient (EMT) simulation is a crucial tool for power system dynamic analysis because of its detailed component modeling and high simulation accuracy. However, it suffers from computational burdens for large power grids…
We present a numerical method to approximate the long-time asymptotic solution $\rho_\infty(t)$ to the Lindblad master equation for an open quantum system under the influence of an external drive. The proposed scheme uses perturbation…
We demonstrate that the Kibble-Zurek mechanism (KZM) holds for open systems transitioning from a disordered phase to a discrete time crystal (DTC). Specifically, we observe the main signatures of the KZM when the system is quenched into a…
Generalized Gibbs ensembles have been used as powerful tools to describe the steady state of integrable many-particle quantum systems after a sudden change of the Hamiltonian. Here we demonstrate numerically, that they can be used for a…
In this work we study the treatment of asymmetric open quantum systems with neural networks based on the restricted Boltzmann machine. In particular, we are interested in the non-equilibrium steady state current in the boundary-driven…
As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…
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 study the quantum dynamics of many-body systems, in the presence of dissipation due to the interaction with the environment, under Kibble-Zurek (KZ) protocols in which one Hamiltonian parameter is slowly, and linearly in time, driven…
In this paper, we derive universal nonadiabatic passages in a general $M+N$-dimensional discrete system, where $M$ and $N$ denote the degrees of freedom for the assistant and working subspaces, respectively, that could be separated by…