Related papers: Zandpack: A General Tool for Time-dependent Transp…
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…
We present theoretical foundations and numerical demonstration of an efficient method for performing time-dependent many-electron simulations for electronic transport. The method employs the concept of stroboscopic wavepacket basis for the…
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…
Soft nanosystems are electronic nanodevices, such as suspended carbon nanotubes or molecular junctions, whose transport properties are modulated by soft internal degrees of freedom, for example slow vibrational modes. In this review,…
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…
In this work we develop a time-dependent extension of the Landauer-B\"uttiker approach to study transient dynamics in time-dependent quantum transport through molecular junctions. A key feature of the approach is that it provides a closed…
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…
Understanding the mixing of open quantum systems is a fundamental problem in physics and quantum information science. Existing approaches for estimating the mixing time often rely on the spectral gap estimation of the Lindbladian generator,…
Nontrivial topological invariant of bulk electronic wavefunctions in two-dimensional quantum crystals leaves its footprints on the edge, dislocation, and corner modes. Here we investigate non-unitary time dynamics of these topological modes…
The application of methods of time-dependent density functional theory (TDDFT) to systems of qubits provided the interesting possibility of simulating an assigned Hamiltonian evolution by means of an auxiliary Hamiltonian having different…
We present an implementation of a new method for explicit simulations of time-dependent electric currents through nanojunctions. The method is based on unitary propagation of stroboscopic wave packet states and is designed to treat open…
We present a computationally tractable scheme of time-dependent transport phenomena within open-boundary time-dependent density-functional-theory. Within this approach all the response properties of a system are determined from the…
A general approach for transitionless quantum driving in open quantum systems is introduced. Under the assumption of adiabatic evolution for time-local master equations, we derive the generalized transitionless Lindbladian required to…
A numerical method is proposed for simulation of composite open quantum systems. It is based on Lindblad master equations and adiabatic elimination. Each subsystem is assumed to converge exponentially towards a stationary subspace, slightly…
We present a time-linear scaling method to simulate open and correlated quantum systems out of equilibrium. The method inherits from many-body perturbation theory the possibility to choose selectively the most relevant scattering processes…
We propose a time-dependent approach to investigate the motion of electrons in quantum pump device configurations. The occupied one-particle states are propagated in real time and used to calculate the local electron density and current. An…
Terahertz (THz) field pulses can now be applied in Scanning Tunnelling Microscopy (THz-STM) junction experiments to study time resolved dynamics. The relatively slow pulse compared to the typical electronic time-scale calls for…
We develop a variational approach to simulating the dynamics of open quantum many-body systems using deep autoregressive neural networks. The parameters of a compressed representation of a mixed quantum state are adapted dynamically…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
Hybrid quantum-classical (HQC) algorithms make it possible to use near-term quantum devices supported by classical computational resources by useful control schemes. In this paper, we develop an HQC algorithm using an efficient variational…