相关论文: On simulation of local fluxes in molecular junctio…
From first-principles approaches, we illustrate that the current-induced forces and the selection rule for inelastic effects are highly relevant to the current density in an asymmetric molecular junction. The curved flow of current…
We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…
The Simmons model is a well-known and widely used model for the elastic tunneling current of a metallic tunnel junction, and fitting it to electrical measurements can be used to estimate thicknesses and heights of the tunnel barriers. We…
We report on dynamical quantum transport simulations for realistic molecular devices based on an approximate formulation of time-dependent Density Functional Theory with open boundary conditions. The method allows for the computation of…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
Condensation is an important aspect of many flow applications due to the universal presence of humidity in the air at ambient conditions. For direct numerical simulations of such flows, simulating the gas phase as a mixture characterized by…
Current-density-functional theory is used to calculate ionization energies of current-carrying atomic states. A perturbative approximation to full current-density-functional theory is implemented for the first time, and found to be…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here we focus on thermal junctions…
This thesis investigates the mechanically controlled break junctions, with a particular emphasis on elucidating the behaviour of molecular currents at room temperature. The core of this experimental investigation involves a detailed…
Building upon recent developments of force-based estimators with a reduced variance for the computation of densities, radial distribution functions or local transport properties from molecular simulations, we show that the variance can be…
We consider a one-dimensional system of non-interacting fermions featuring both boundary driving and continuous monitoring of the bulk particle density. Due to the measurements, the expectation values of the local density and current…
Even though the computation of local properties, such as densities or radial distribution functions, remains one of the most standard goals of molecular simulation, it still largely relies on straighforward histogram-based strategies. Here…
We study the relationship between the differential conductance and the local density of states in tight-binding tunnel junctions where the junction' geometry can be varied between the point-contact and the planar-contact limits. The…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…
In the framework of density functional theory a formalism to describe electronic transport in the steady state is proposed which uses the density on the junction and the {\em steady current} as basic variables. We prove that, in a finite…
We consider several fundamental optical phenomena involving single molecules in biased metal-molecule-metal junctions. The molecule is represented by its highest occupied and lowest unoccupied molecular orbitals, and the analysis involves…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
The interaction of metal-molecule-metal junctions with light is considered within a simple generic model. We show, for the first time, that light induced current in unbiased junctions can take place when the bridging molecule is…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…