相关论文: Vibrational Relaxation at a Metal Surface: Electro…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
A viscoelastic model is established to reveal the relation between alpha-beta relaxation of glass and the double-peak phenomenon in the experiments of impulse excited vibration. In the modelling, the normal mode analysis (NMA) of potential…
We present results of wavepacket simulations of scattering of an oriented methane molecule from a flat surface including all nine internal vibrations. At a translational energy up to 96 kJ/mol we find that the scattering is almost…
Hot-exciton relaxation in semiconductor nanocrystals (NCs) is often described using perturbative theories, but their accuracy is difficult to assess for realistic exciton--phonon Hamiltonians. Here, we benchmark the perturbative quantum…
Atomic vibrations control all thermally activated processes in materials including diffusion, heat transport, phase transformations, and surface chemistry. Recent developments in monochromated, aberration-corrected scanning transmission…
In this article, we study the classical chaotic scattering of a He atom off a harmonically vibrating Cu surface. The three degrees of freedom (3- dof) model is studied by first considering the non-vibrating 2-dof model for different values…
We consider the approximation of the 2D frictionless contact problem in elasticity using the Virtual Element Methods (VEMs). To overcome the volumetric locking phenomenon in the nearly incompressible case, we adopt a mixed…
The azimuthal correlator $\Delta\gamma$ searching for the chiral magnetic effect (CME) is contaminated by a major background proportional to the elliptic flow $v_2$. Event-shape engineering (ESE) and event-shape selection (ESS) binning…
Both theoretical and experimental results for the dynamics of photoexcited electrons at surfaces of Cu and the ferromagnetic transition metals Fe, Co, and Ni are presented. A model for the dynamics of excited electrons is developed, which…
We present a universal expression for the electronic friction as felt by a set of classical nuclear degrees of freedom (DoF's) coupled to a manifold of quantum electronic DoF's; no assumptions are made regarding the nature of the electronic…
We present a new formulation of the correlated electron-ion dynamics (CEID) scheme, which systematically improves Ehrenfest dynamics by including quantum fluctuations around the mean-field atomic trajectories. We show that the method can…
Numerically simulating deformations in thin elastic sheets is a challenging problem in computational mechanics due to destabilizing compressive stresses that result in wrinkling. Determining the location, structure, and evolution of…
Ultrafast optical excitation of metals induces a non-equilibrium energy distribution in the electronic system, with a characteristic step-structure determined by Pauli blocking. On a femtosecond timescale, electron-electron scattering…
Radiation damage prevents the ability to obtain images from individual molecules. We suggest that this problem can be avoided for organic molecules by placing them in close proximity with a metallic surface. The molecules will then quickly…
In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less…
In the dynamics of atoms and molecules at metal surfaces, electron-hole pair excitations can play a crucial role. In the case of hyperthermal hydrogen atom scattering, they lead to nonadiabatic energy loss and highly inelastic scattering.…
A first-principles treatment of the vibrational dynamics of molecular chemisorbates on metal surfaces is presented. It is shown that the mean field quantum evolution of the vibrational position operator is determined by a quantum Langevin…
In order to get insight into the connection between the vibrational dynamics and the atomic level Green-Kubo stress correlation function in liquids we consider this connection in a model crystal instead. Of course, vibrational dynamics in…
We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA). An atoms-in-molecules (AIM) type charge partitioning scheme accounts for…
The coupling of electronic and vibrational motion is studied by two canonical transformations namely normal coordinate transformation and momentum transformation on molecular Hamiltonian. It is shown that by these transformations we can…