Related papers: Comparison of physical processes of atom-surface s…
A thermal model of kinetic friction is assigned to a classical loaded particle moving on a fluctuating smooth surface. A sinusoidal wave resembles surface fluctuations with a relaxation time. The Hamiltonian is approximated to the mean…
We report new results related to the two-time dynamics of the coordinate of a quantum free particle, damped through its interaction with a fractal thermal bath (non-ohmic coupling $\sim\omega^\delta$ with $0<\delta<1$ or $1<\delta<2)$. When…
An efficient approach for the simulation of ion scattering from solids is proposed. For every encountered atom, we take multiple samples of its thermal displacements among those which result in scattering with high probability to finally…
We show that a Gaussian Process model can be combined with a small number (of order 100) of scattering calculations to provide a multi-dimensional dependence of scattering observables on the experimentally controllable parameters such as…
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.…
Clathrate hydrates hold considerable promise as safe and economical materials for hydrogen storage. Here we present a quantum mechanical study of H$_2$ and D$_2$ diffusion through a hexagonal face shared by two large cages of clathrate…
A new formulation of potential scattering in quantum mechanics is developed using a close structural analogy between partial waves and the classical dynamics of many non-interacting fields. Using a canonical formalism we find non-linear…
We investigate the probability distribution of the quantum fluctuations of thermodynamic functions of finite, ballistic, phase-coherent Fermi gases. Depending on the chaotic or integrable nature of the underlying classical dynamics, on the…
Investigating atom-surface interactions is the key to an in-depth understanding of chemical processes at interfaces, which are of central importance in many fields -- from heterogeneous catalysis to corrosion. In this work, we present a…
We investigate whether making the friction spatially dependent on the reaction coordinate introduces quantum effects into the thermal reaction rates for dissipative reactions. Quantum rates are calculated using the numerically exact…
Quantum scattering calculations for strongly interacting molecular systems are computationally demanding due to the large number of molecular states coupled by the anisotropy of atom - molecule interactions. We demonstrate that thermal rate…
Recently developed quantum mechanical theory of inelastic He atom scattering (HAS) from solid surfaces is employed to analyze the energy transfer between projectile particles (thermal energy He-atoms) and vibrational degrees of freedom…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
A propagation method for the scattering of a quantum wave packet from a potential surface is presented. It is used to model the quantum reflection of single atoms from a corrugated (metallic) surface. Our numerical procedure works well in…
Atomic heating is a fundamental phenomenon governed by the thermal spike effect during energetic deposition. This work presented another insight into thermal spike using a coupled classical oscillator model instead of a typical heat…
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…
Though classical random walks have been studied for many years, research concerning their quantum analogues, quantum random walks, has only come about recently. Numerous simulations of both types of walks have been run and analyzed, and are…
This work presents a selective review of results concerning the mathematical interface between the classical and quantum aspects encountered in problems such as the nuclear mean-field dynamics or quantum Brownian motion. It is shown that…
Collisions of atoms and molecules with metal surfaces create electronic excitations in the metal, leading to nonadiabatic energy dissipation, inelastic scattering, and sticking. Mixed quantum-classical molecular dynamics simulation methods,…
We show that when the thermal wavelength is comparable to the spatial size of a system, thermodynamic observables like Pressure and Volume have quantum fluctuations that cannot be ignored. They are now represented by operators; conventional…