Related papers: Stochastic Simulation of Nonequilibrium Heat Condu…
We present a theoretical analysis of heat transport through a single-molecule junction with two possible transport channels for electrons where interactions between electrons on the molecule and phonons in the nuclear environment is strong…
We provide a stochastic fractional diffusion equation description of energy transport through a finite one-dimensional chain of harmonic oscillators with stochastic momentum exchange and connected to Langevian type heat baths at the…
We derive expressions for energy flow in terms of lattice normal mode coordinates and energy transmission involving reduced group velocities. With a version of Landauer formula appropriate for lattice dynamic approach, the phonon…
Relaxation dynamics of embedded metal nanoparticles after ultrafast laser pulse excitation is driven by thermal phenomena of different origins the accurate description of which is crucial for interpreting experimental results: hot electron…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
Transport properties of liquid methanol and ethanol are predicted by molecular dynamics simulation. The molecular models for the alcohols are rigid, non-polarizable and of united-atom type. They were developed in preceding work using…
Quantum simulation methods based on density-functional theory are currently deemed unfit to cope with atomic heat transport within the Green-Kubo formalism, because quantum-mechanical energy densities and currents are inherently ill-defined…
Bulk thermal conductivity estimates based on predictions from non-equilibrium molecular dynamics (NEMD) using the so-called direct method are known to be severely under-predicted since finite simulation length-scales are unable to mimic…
Simulations of scanning tunneling microscopy measurements for molecules on surfaces are traditionally based on a perturbative approach, most typically employing the Tersoff-Hamann method. This assumes that the STM tip is far from the sample…
Here, we study the effects of stochastic nuclear motions on the electron transport in doped polymer fibers assuming the conducting state of the material. We treat conducting polymers as granular metals and apply the quantum theory of…
Equilibrium molecular dynamics (EMD) simulations through Green-Kubo formula (GKF) have been widely used in the study of thermal conductivity of various materials. However, there exist controversial simulation results which have huge…
Motivated by recent experiments, we study the variability of the thermal conductance of single dithiolated alkane molecules of varying length connecting two gold electrodes. For this purpose, we examine (i) the influence of the…
Numerical computations have become a pillar of all modern quantitative sciences. Any computation involves modeling--even if often this step is not made explicit--and any model has to neglect details while still being physically accurate.…
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 investigate models of molecular junctions which constitute minimal Hamiltonians to account for zero-bias-anomaly and the satellite features of inelastic transport by molecular phonons. Through nonlinear transport calculations with the…
We review a recent theoretical development based on non-equilibrium Green's function formalism to study heat transport in nanomechanical devices modeled by phononic systems of coupled quantum oscillators driven by ac forces and connected to…
In this work we study the energy transport in a one-dimensional system composed of two dissimilar Frenkel-Kontorova lattices connected by a time-modulated coupling and in contact with two heat reservoirs operating at different temperature…
We address the connection between negative electronic friction and non-Markovian effects in the nonadiabatic vibrational dynamics of molecules interacting with metal surfaces under nonequilibrium conditions. We show that a generic…
Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This…
We report on the derivation of the heat transport equation for nonmetals using a quantum Markovian master equation in Lindblad form. We first establish the equations of motion describing the time variation of the on-site energy of atoms in…