相关论文: Born Oppenheimer Dynamics Near Metal Surfaces
We discuss various issues concerning the interactions of nuclei with neutrinos of low impinging energies (i.e. having several tens of MeV to a few hundred MeV) of interest for particle physics, nuclear physics and astrophysics. We focus, in…
Proton-nucleus (p+A) collisions have long been recognized as a crucial component of the physics programme with nuclear beams at high energies, in particular for their reference role to interpret and understand nucleus-nucleus data as well…
Investigating nucleon-nucleon correlations inherent to the strong nuclear force is one of the core goals in nuclear physics research. We showcase the unique opportunities offered by collisions of $^{16}$O nuclei at high-energy facilities to…
Detailed semi-empirical interaction potential calculations are performed to determine the potential energy surface experienced by the molecules CO, HCN, H2O and H2CO, when adsorbed on the basal plane (0001) of graphite at low temperature.…
We review a molecular dynamics method for nucleon many-body systems called the quantum molecular dynamics (QMD) and our studies using this method. These studies address the structure and the dynamics of nuclear matter relevant to the…
Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett., ${\bf 100}$, 123004 (2008)] is formulated for general Hohenberg-Kohn density functional theory and compared to the extended Lagrangian framework of first principles…
We report on a computational study of the clean and oxygen-covered Rh(110) surface, based on density-functional theory within the local-density approximation. We have used plane-wave basis sets and Vanderbilt ultra-soft pseudopotentials.…
We study the formation of the RbCs molecule by an intense laser pulse using nonlinear dynamics. Under the Born-Oppenheimer approximation, the system is modeled by a two degree of freedom rovibrational Hamiltonian, which includes the ground…
We present an overview of the scientific opportunities that would be offered by a high-energy electron-ion collider. We discuss the relevant physics of polarized and unpolarized electron-proton collisions and of electron-nucleus collisions.…
A numerical method using implicit surface representations is proposed to solve the linearized Poisson-Boltzmann equations that arise in mathematical models for the electrostatics of molecules in solvent. The proposed method used an implicit…
New Molecular Dynamics simulations have been carried out in order to get an insight on the physical mechanisms that determine the drift mobility of negative Oxygen ions in very dense Neon gas in the supercritical phase close to the critical…
Metallic structures interacting with electromagnetic fields are known to exhibit properties similar to those found in atoms and molecules, such as multi-photon and tunnel ionization. Developing this similarity beyond the electron emission…
The exact time-dependent potential energy surface driving the nuclear dynamics was recently shown to be a useful tool to understand and interpret the coupling of nuclei, electrons, and photons, in cavity settings. Here we provide a detailed…
Molecular Dynamics simulations are becoming a powerful tool for examining and predicting atomic and molecular processes in various environment. The present review shows how, in the fields of plasma physics, chemistry and interactions with…
Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), planar defects (grain boundaries, free surfaces/nanostructures,…
We review recent progress and motivate the need for further developments in nuclear optical potentials that are widely used in the theoretical analysis of nucleon elastic scattering and reaction cross sections. In regions of the nuclear…
Using the Born-Oppenheimer approximation, we present a general description of topological defects dynamics in $p$-atic materials on curved surfaces, and simplify it in the case of active nematics. We find that activity induces a geometric…
Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…
Conical intersections are common in molecular physics and photochemistry, and are often invoked to explain observed reaction products. A conical intersection can occur when an excited electronic potential energy surface intersects with the…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…