Related papers: Classical Nuclear Motion in Quantum Transport
Hybrid classical-quantum models are computational schemes that investigate the time evolution of systems, where some degrees of freedom are treated classically, while others are described quantum-mechanically. First, we present the…
In this review article, we first briefly introduce the transport theory and quantum molecular dynamics model applied in the study of the heavy ion collisions from low to intermediate energies. The developments of improved quantum molecular…
A nonlinear quantum-classical transition wave equation is proposed for dissipative systems within the Caldirola-Kanai model. Equivalence of this transition equation to a scaled Schr\"{o}dinger equation is proved. The dissipative dynamics is…
In this work a practical scheme is developed for the first-principles study of time-dependent quantum transport. The basic idea is to combine the transport master-equation with the well-known time-dependent density functional theory. The…
We present a Machine Learning approach to solve electronic quantum transport equations of one-dimensional nanostructures. The transmission coefficients of disordered systems were computed to provide training and test datasets to the…
Understanding the crossover from quantum to classical transport phenomena has become of fundamental importance not only for technological applications due to the creation of sub-10nm transistors - an important building block of our modern…
Transport properties of particles and waves in spatially periodic structures that are driven by external time-dependent forces manifestly depend on the space-time symmetries of the corresponding equations of motion. A systematic analysis of…
An accurate description of electron transport at a molecular level requires a precise treatment of quantum effects. These effects play a crucial role in determining the electron transport properties of single molecules, such as…
The fundamental processes of absorption, stimulated and spontaneous emission, and elastic as well as inelastic scattering involving light and atoms, molecules, and nano-particles have been studied for decades using both classical and…
Waveguide quantum electrodynamics (wQED) with underlying collective and long-range atom-atom interactions has led to many distinct dynamical phenomena, including modified collective radiations and intriguing quantum correlations. It stands…
We investigate the dynamics of a strongly correlated quantum dot system in the mixed valence regime based on the hierarchical equations of motion (HEOM) approach. The transient and steady state transport properties after a quantum quench…
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…
We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…
Atomistic simulations based on the first-principles of quantum mechanics are reaching unprecedented length scales. This progress is due to the growth in computational power allied with the development of new methodologies that allow the…
In molecular systems, the ultrafast motion of electrons initiates the process of chemical change. Tracking this electronic motion across molecules requires coupling attosecond time resolution to atomic-scale spatial sensitivity. In this…
A common approach to minimizing the cost of quantum computations is by transforming a quantum system into a basis that can be optimally truncated. Here, we derive classical equations of motion subjected to similar unitary transformations,…
In this review article, we present a non-equilibrium quantum transport theory for transient electron dynamics in nanodevices based on exact master equation derived with the path integral method in the fermion coherent-state representation.…
This article proposes a Variational Quantum Algorithm to solve linear and nonlinear thermofluid dynamic transport equations. The hybrid classical-quantum framework is applied to problems governed by the heat, wave, and Burgers' equation in…
The description of electron-electron interactions in transport problems is both analytically and numerically difficult. Here we show that a much simpler description of electron transport in the presence of interactions can be achieved in…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…