Related papers: A State Representation Approach for Atomistic Time…
We propose an iterative algorithm to simulate the dynamics generated by any $n$-qubit Hamiltonian. The simulation entails decomposing the unitary time evolution operator $U$ (unitary) into a product of different time-step unitaries. The…
We develop a classical mapping approach suitable to describe vibrationally coupled charge transport in molecular junctions based on the Cartesian mapping for many-electron systems [J. Chem. Phys. 137, 154107 (2012)]. To properly describe…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
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…
The theoretical description of strongly correlated quantum systems out of equilibrium presents several challenges and a number of open questions persist. In this paper we focus on nonlinear electronic transport through a quantum dot…
The accuracy of the noninteracting electron approximation is examined for a model of vibrationally coupled electron transport in single molecule junction. In the absence of electronic-vibrational coupling, steady state transport in this…
Evaluating the time-dependent dynamics of driven open quantum systems is relevant for a theoretical description of many systems, including molecular junctions, quantum dots, cavity-QED experiments, cold atoms experiments and more. Here, we…
The construction of quantum computer simulators requires advanced software which can capture the most significant characteristics of the quantum behavior and quantum states of qubits in such systems. Additionally, one needs to provide valid…
We study electron transport in nanojunctions in which an electron on a quantum dot or a molecule is interacting with an N-state local impurity, a harmonic ("Holstein") mode, or a two-state system ("spin"). These two models, the…
We present a method for investigating the steady-state transport properties of one-dimensional correlated quantum systems. Using a procedure based on our analysis of finite-size effects in a related classical model (LC line) we show that…
In this work we investigate the effects of the electron-electron interaction between a molecular junction and the metallic leads in time-dependent quantum transport. We employ the recently developed embedded Kadanoff-Baym method [Phys. Rev.…
We demonstrate that with a stepwise introduction of complexity to a model of an electron system embedded in a photonic cavity and a carefully controlled stepwise truncation of the ensuing many-body space it is possible to describe the…
We discuss nuclear dynamics at molecule-metal interfaces including non-equilibrium molecular junctions. Starting from the many-body states (pseudoparticle) formulation of the molecule-metal system in the molecular vibronic basis, we…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
A semiclassical (SC) approach is developed for nonequilibrium quantum transport in molecular junctions. Following the early work of Miller and White [J. Chem. Phys. 84, 5059 (1986)], the many-electron Hamiltonian in second quantization is…
We present a comprehensive theoretical investigation on the dynamic electronic response of a noninteracting quantum dot system to various forms of time-dependent voltage applied to the single contact lead. Numerical simulations are carried…
Direct simulation of the von Neumann dynamics for a general (pure or mixed) quantum state can often be expensive. One prominent example is the real-time time-dependent density functional theory (rt-TDDFT), a widely used framework for the…
The multilayer multiconfiguration time-dependent Hartree method is employed to study vibrationally coupled charge transport in models of single molecule junctions. To increase the efficiency of the simulation method, a representation of the…
We present a model of electron transport through a random distribution of interacting quantum dots embedded in a dielectric matrix to simulate realistic devices. The method underlying the model depends only on fundamental parameters of the…
We present a new approach to treat correlations in nonequilibrium quantum many-particle system. The method is based on ideas of configuration interaction theory of exact nonperturbative ground state electronic structure calculations. We use…