相关论文: Classical Nuclear Motion in Quantum Transport

We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and…

Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…

We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the…

We present a novel mixed quantum-classical approach to the coupled electron-nuclear dynamics based on the exact factorization of the electron-nuclear wave function, recently proposed in [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys.…

The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…

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…

The understanding of how classical dynamics can emerge in closed quantum systems is a problem of fundamental importance. Remarkably, while classical behavior usually arises from coupling to thermal fluctuations or random spectral noise, it…

The transport of ultra-cold atoms in magneto-optical potentials provides a clean setting in which to investigate the distinct predictions of classical versus quantum dynamics for a system with coupled degrees of freedom. In this system,…

We discuss the key steps that have to be followed to calculate coherent quantum transport in molecular and atomic-scale systems, making emphasis on the ab-initio Gaussian Embedded Cluster Method recently developed by the authors. We present…

Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…

The exact factorization of the time-dependent electron-nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this…

Ultracold atoms confined by engineered magnetic or optical potentials are ideal systems for studying phenomena otherwise difficult to realize or probe in the solid state because their atomic interaction strength, number of species, density,…

We present an overview of time-dependent transport phenomena in quantum systems, with a particular emphasis on steady-state regimes. We present the ideas after the main theoretical frameworks to study open-quantum systems out of…

Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…

Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…

Mixed quantum-classical dynamics is a set of methods often used to understand systems too complex to treat fully quantum mechanically. Many techniques exist for full quantum mechanical evolution on quantum computers, but mixed…

We derive a model of quantum-classical hybrids for a simplified model of quantum electrodynamics in the framework of the stochastic variational method. In this model, charged particle trajectories are affected by the interaction with…

We review possible mechanisms for energy transfer based on 'rare' or 'non-perturbative' effects, in physical systems that present a many-body localized phenomenology. The main focus is on classical systems, with or without quenched…

This paper is a brief review of classical and quantum transport phenomena, as well as related spectral properties, exhibited by one-dimensional periodically kicked systems. Two representative and fundamentally different classes of systems…

We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We…