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Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on-the-fly from Density Functional Theory, we…
The isotope effect in the scattering of methane is studied by wavepacket simulations of oriented CH4 and CD4 molecules from a flat surface including all nine internal vibrations. At a translational energy up to 96 kJ/mol we find that the…
We present energy- and charge-resolved measurements of low and hyperthermal energy Na+ ions scattered from a Ag(001) surface. With the primary ion beam oriented along the [110] crystal direction, distinct peaks in the energy distributions…
We present laboratory results on energy partitioning from supercritical, magnetized collisionless shock experiments ($\rm{M_A} \sim 8$, $\rm{M_{ms}}\sim 4$). We report the first observation of fully-developed laboratory shocks that evolve…
With the aim of studying nonperturbative out-of-equilibrium dynamics of high-energy particle collisions on quantum simulators, we investigate the scattering dynamics of lattice quantum electrodynamics in 1+1 dimensions. Working in the…
We present studies of the atomic limit of the extended Hubbard model with pair hopping for arbitrary electron density and arbitrary chemical potential. The Hamiltonian consists of (i) the effective on-site interaction $U$ and (ii) the…
Rescattering following a neutrino-nucleus reaction changes the number, energy, and direction of detectable hadrons. In turn, this affects the selection and kinematic distributions of subsamples of neutrino events used for interaction or…
Independent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting with metal surfaces. It is capable of modelling the…
Under sufficiently high electric field gradients, electron behaviour within exactly perpendicular shocks is unstable to the so-called trajectory instability. We extend previous work paying special attention to shortiscale, high amplitude…
We explore model electron dynamics of an atom scattering off a surface within the time-dependent complete active space self consistent field (TD-CASSCF) approximation. We focus especially on the scattering of a hydrogen atom and its…
We study the Hamiltonian dynamics of a free particle injected onto a chain containing a periodic array of harmonic oscillators in thermal equilibrium. The particle interacts locally with each oscillator, with an interaction that is linear…
The application of the hyperspherical harmonic approach to the case of the N-d scattering problem below deuteron breakup threshold is described. The nuclear Hamiltonian includes two- and three-nucleon interactions, in particular the Argonne…
Semiclassical electrodynamics is an appealing approach for studying light-matter interactions, especially for realistic molecular systems. However, there is no unique semiclassical scheme. On the one hand, intermolecular interactions can be…
Experimental observations of multi-quantum relaxation of highly vibrationally excited NO scattering from Au(111) are a benchmark for the breakdown of Born-Oppenheimer approximation in molecule-surface systems. This remarkable vibrational…
The generalized hydrodynamic (GHD) approach has been extremely successful in describing the out-of-equilibrium properties of a great variety of integrable many-body quantum systems. It naturally extracts the large-scale dynamical degrees of…
The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For…
We investigate the role played by electron-hole pair and phonon excitations in the interaction of reactive gas molecules and atoms with metal surfaces. We present a theoretical framework that allows us to evaluate within a full-dimensional…
Helium spin echo experiments combined with ab initio-based Langevin molecular dynamics simulations are used to quantify the adsorbate-substrate coupling during the thermal diffusion of Na atoms on Cu(111). An analysis of trajectories within…
Solute-intercalation-induced phase separation creates spatial heterogeneities in host materials, a phenomenon ubiquitous in batteries, hydrogen storage, and other energy devices. Despite many efforts, probing intercalation processes at the…
We present results of molecular dynamics simulations of the electron system on the surface of liquid helium. The simulations are done for 1600 electrons with periodic boundary conditions. Electron scattering by capillary waves and phonons…