Related papers: Zandpack: A General Tool for Time-dependent Transp…
The time-dependent transport through a nano-scale device, consisting of a single spin-degenerate orbital with on-site Coulomb interaction, coupled to two leads, is investigated. Various gate and bias voltage time-dependences are considered.…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
The calculation of time-dependent charge and energy currents in nanoscale systems is a challenging task. Nevertheless it is crucial for gaining a deep understanding of the relevant processes at the nanoscale. We extend the auxiliary-mode…
We present a novel method to simulate the Lindblad equation, drawing on the relationship between Lindblad dynamics, stochastic differential equations, and Hamiltonian simulations. We derive a sequence of unitary dynamics in an enlarged…
An atomistic model based on the spin-restricted extended Huckel theory (EHT) is presented for simulating electronic structure and I-V characteristics of graphene devices. The model is applied to zigzag and armchair graphene nano-ribbons…
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…
In this work we study the role of bound electrons in quantum transport. The partition-free approach by Cini is combined with time-dependent density functional theory (TDDFT) to calculate total currents and densities in interacting systems.…
We introduce a theoretical scheme for the analog quantum simulation of long-range XYZ models using current trapped-ion technology. In order to achieve fully-tunable Heisenberg-type interactions, our proposal requires a state-dependent…
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…
We introduce a general framework for deriving effective dynamics from arbitrary time-dependent generators, based on a systematic operator cumulant expansion. Unlike traditional approaches, which typically assume periodic or adiabatic…
A first-principles approach to describe electron dynamics in open quantum systems driven far from equilibrium via external time-dependent stimuli is introduced. Within this approach, the driven Liouville von Neumann methodology is used to…
We put forward a gauge-invariant theoretical framework for studying time-resolved thermoelectric transport in an arbitrary multiterminal electronic quantum system described by a non-interacting tight-binding model. The system is driven out…
In the time-dependent simulation of pure states dealing with transport in open quantum systems, the initial state is located outside of the active region of interest. Using the superposition principle and the analytical knowledge of the…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
The time-dependent Hartree-Fock (TDHF) method is an approach to simulate the mean field dynamics of electrons within the assumption that the electrons move independently in their self-consistent average field and within the space of single…
We present a scheme for creating tight and adiabatic time-averaged atom-traps through the piezoelectric actuation of nanomagnetic structures. We show that potentials formed by the circular translation of magnetic structures have several…
Semi-Empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper an…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
Efficiently handling time-triggered and possibly nondeterministic switches for hybrid systems reachability is a challenging task. In this paper we present an approach based on conservative set-based enclosure of the dynamics that can handle…
We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…