相关论文: Born Oppenheimer Dynamics Near Metal Surfaces

Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization prior to the force evaluations. The equations of motion are…

Solid State Nuclear Magnetic Resonance (NMR) experiments allow characterizing the local structure and dynamics of oxide glasses and melts. Thanks to the development of new experiments, it now becomes possible to evidence not only the…

In this work, we provide an overview of how well-established concepts in the fields of quantum chemistry and material sciences have to be adapted when the quantum nature of light becomes important in correlated matter-photon problems.…

We deal here with the application of the Nuclear Born Oppenheimer (NBO) method to the description of nuclear rotations. As an edifying illustration, we apply the NBO formalism to study the rotational motion of nuclei which are…

The pair- and three-proton interaction potentials for metal-phase hydrogen are calculated. Irreducible three-proton interactions are shown to be essential in the development of the metal hydrogen structure. Possible manifestations of the…

We discuss a simple singular system in two dimension, two heavy particles interacting with a light particle via an attractive contact interaction. Although intuitively clear the actual application of the Born-Oppenheimer approximation to…

The heavy-ion fusion reactions induced by neutron-rich nuclei are investigated with the improved quantum molecular dynamics (ImQMD) model. With a subtle consideration of the neutron skin thickness of nuclei and the symmetry potential, the…

Dynamic bonding is an essential feature of many soft materials. Molecular simulations have proven to be a powerful tool for modeling bonding kinetics and thermodynamics in these materials, providing insights into their properties that…

Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great detail. This achievement has been accompanied by an…

The surface behaviour of the pairing gap previously studied for semi-infinite nuclear matter is analyzed in the slab geometry. The gap-shape function is calculated in two cases: (a) pairing with the Gogny force in a hard-wall potential and…

There exist several effective interactions whose parameters are fitted to force mean field predictions to reproduce experimental findings of finite nuclei and calculated properties of infinite nuclear matter. Exploiting this tecnique one…

The conformal structure on minimal surfaces plays a key role in studying the properties of minimal surfaces. Here we extend the results of uniformization of surfaces with boundary to get the (weak) uniformization results for triple junction…

The transport approach is a useful tool to study dynamics of non-equilibrium systems. For heavy-ion collisions at intermediate energies, where both the smooth nucleon potential and the hard-core nucleon-nucleon collision are important, the…

Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how…

We find and analyze the exact time-dependent potential energy surface driving the proton motion for a model of cavity-induced suppression of proton-coupled electron-transfer. We show how, in contrast to the polaritonic surfaces, its…

This paper presents a proposal of a rather new type of effective interatomic interaction for molecular dynamics and similar applications. The model consists of atoms with prescribed geometric arrangement of active orbitals, represented by…

Using Brownian molecular dynamics simulation, we study the surface dynamics near the reconstruction transition of W(100) via a model Hamiltonian. Results for the softening and broadening of the surface phonon spectrum near the transition…

Describing fusion reactions between ^{16}O and ^{154}Dy and, between ^{16}O and ^{144}Sm by the $sd-$ and $sdf-$ interacting boson model, we show that heavy-ion fusion reactions are strongly affected by anharmonic properties of nuclear…

The nucleus-nucleus potential is calculated in the frame work of the double folding model (DFM) to obtain the Coulomb barrier parameters (barrier position and height), starting from M3Y-Reid nucleon-nucleon interaction and realistic nuclear…

Transport of molecular motors, stimulated by interactions with specific links between consecutive binding sites (called ``bridges''), is investigated theoretically by analyzing discrete-state stochastic ``burnt-bridge'' models. When an…