Related papers: Classical Nuclear Motion in Quantum Transport
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
For the first time a method is devised for non-iterative modeling of motion of a radiating, electrified pointlike mass that has an internal structure. New, supplementary kinetic constants of accelerated charged particles are defined, that…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
We propose a highly efficient mixed quantum-classical molecular dynamics scheme based on a solution of the quantum-classical Liouville equation (QCLE). By casting the equations of motion for the quantum subsystem and classical bath degrees…
The aim of this review is to give a pedagogical introduction to our recently proposed ab initio theory of quantum transport.
Recent advances in atomic and nano-scale growth and characterization techniques have led to the production of modern magnetic materials and magneto-devices which reveal a range of new fascinating phenomena. The modeling of these is a tough…
We propose mixed quantum-classical equations of motion that unify electronic coherence and phase evolution simultaneously within the exact factorization framework. Our derivation shows that incorporating the second-order electron-nuclear…
Currents through quantum systems may probe non-analyticities in quantum-critical many-body ground states. For a large class of dissipative quantum critical systems we show that it is possible to obtain the reduced system dynamics in the…
We discuss the steady-state electronic transport in solid-state and molecular devices in the quantum regime. The decimation technique allows a comprehensive description of the electronic structure. Such a method is used, in conjunction with…
Two recent studies have presented new information relevant to the transition from quantum behavior to classical behavior, and related this to parameters characterizing the universe as a whole. The present study based on a separate approach…
We present a novel method for the simulation of the vibration-induced autoionization dynamics in molecular anions in the framework of the quantum-classical surface hopping approach. Classical trajectories starting from quantum initial…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
Transport phenomena are fundamental in Physics. They allow for information and energy to be exchanged between individual constituents of communication systems, networks or even biological entities. Environmental noise will generally hinder…
We study the dynamics of quantum systems interacting with a stream of entangled qubits. Under fairly general conditions, we present a detailed framework describing the conditional dynamical maps for the system, called quantum trajectories,…
We simulate the nonequilibrium dynamics of two generic many-body quantum impurity models by employing the recently developed iterative influence-functional path integral method [Phys. Rev. B {\bf 82}, 205323 (2010)]. This general approach…
Non-equilibrium quantum transport is crucial to technological advances ranging from nanoelectronics to thermal management. In essence, it deals with the coherent transfer of energy and (quasi-)particles through quantum channels between…
The dynamics of a quantum system coupled to a classical environment and subject to constraints that drive it out of equilibrium is described. The evolution of the system is governed by the quantum-classical Liouville equation. Rather than…