Related papers: Full Quantum dynamics study for H atom scattering …
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…
Understanding the non-equilibrium dynamics of gauge theories remains a fundamental challenge in high-energy physics. Indeed, most large scale experiments on gauge theories intrinsically rely on very far-from equilibrium dynamics, from…
We present the results of classical molecular dynamics simulations of collision-induced fusion and fragmentation of C$_{60}$ fullerenes, performed by means of the MBN Explorer software package. The simulations provide information on…
Quark and gluon jets provide one of the best ways to probe the matter produced in ultrarelativistic high-energy collisions, from cold nuclear matter to hot quark-gluon plasma. In this work, we propose a unified framework for efficient…
We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometer to micron and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics. In particular, we combine an…
A new approach is described to the evaluation of the S-matrix in three-dimensional atom-diatom reactive quantum scattering theory. The theory is developed based on natural collision coordinates where progress along the reaction coordinate…
We report fast atom diffraction through single-layer graphene using hydrogen atoms at kinetic energies from 150 to 1200 eV. High-resolution images reveal overlapping hexagonal patterns from coexisting monocrystalline domains. Time-of-flight…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
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…
We present tight binding molecular dynamics simulations of C_60 collisions on the reconstructed diamond(111) surface, carried out with an O(N) method and with cells containing 1140 atoms. The results of our simulations are in very good…
A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom…
We studied the interaction between a single hydrogen atom and a single graphene using classical molecular dynamics simulation with modified Brenner REBO potential. Three interactions, which are adsorption, reflection, penetration, were…
A major objective of the strong ongoing drive to realize quantum simulators of gauge theories is achieving the capability to probe collider-relevant physics on them. In this regard, a highly pertinent and sought-after application is the…
We present the first large-scale molecular dynamics simulations of hexane on graphite that completely reproduces all experimental features of the melting transition. The canonical ensemble simulations required and used the most realistic…
An overarching goal in the flourishing field of quantum simulation for high-energy physics is the first-principles study of the microscopic dynamics of scattering processes on a quantum computer. Currently, this is hampered by small system…
Quantum computers hold great promise for arriving at exact simulations of nuclear dynamical processes (e.g., scattering and reactions) that are paramount to the study of nuclear matter at the limit of stability and to explaining the…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
Hydrogen and deuterium chemisorption on a single layer of graphene has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of these point defects were analyzed in the range from 200 to 1500 K, by…
Molecular hydrogen in the bulk of graphite has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of H_2 molecules adsorbed between graphite layers were analyzed in the temperature range from 300 to…
It is shown that the atom-molecule collision problem in the presence of an external electric field can be solved using the total angular momentum representation in the body-fixed coordinated frame, leading to a computationally efficient…