Related papers: Born Oppenheimer Dynamics Near Metal Surfaces
Magnetic complex-oxide heterostructures are of keen interest because a wealth of phenomena at the interface of dissimilar materials can give rise to fundamentally new physics and potentially valuable functionalities. Altered magnetization,…
We study dark solitons near potential and nonlinearity steps and combinations thereof, forming rectangular barriers. This setting is relevant to the contexts of atomic Bose-Einstein condensates (where such steps can be realized by using…
It has been assumed that it is possible to approximate the interactions of quantized BPS solitons by quantising a dynamical system induced on a moduli space of soliton parameters. General properties of the reduction of quantum systems by a…
Molecular dynamics (MD) simulation based on Langevin equation has been widely used in the study of structural, thermal properties of matters in difference phases. Normally, the atomic dynamics are described by classical equations of motion…
A full six-dimensional Born-Oppenheimer singlet potential energy surface is constructed for the reaction CaF + CaF $\rightarrow$ CaF$_2$ + Ca using a multireference configuration interaction (MRCI) electronic structure calculation. The {\it…
Surface doping of ZnO allows for tailoring the surface chemistry of the material while preserving the superb electronic structure of the bulk. Apart from obvious changes in adsorption energies and activation energies for catalysis, surface…
A realistic analysis shows that constraining a quantomechanical system produces the effective dynamics to be coupled with {\sl abelian/non-abelian gauge fields} and {\sl quantum potentials} induced by the {\sl intrinsic} and {\sl extrinsic…
Molecular docking is an essential tool for drug design. It helps the scientist to rapidly know if two molecules, respectively called ligand and receptor, can be combined together to obtain a stable complex. We propose a new multi-objective…
The Poisson-Boltzmann (PB) theory is extensively used to gain insight on charged colloids and biological systems as well as to elucidate fundamental properties of intermolecular forces. Many works were devoted in the past to study PB…
Ice formation is one of the most common and important processes on earth and almost always occurs at the surface of a material. A basic understanding of how the physicochemical properties of a material's surface affect its ability to form…
The electronic structures of the manifold of potential energy surfaces generated in the lower energy range by the interaction of the MgH$^+$(X$^1\Sigma^+$) cationic molecule with Rb($^2$S), neutral atom are obtained over a broad range of…
Recent theory progresses in (3+1)D dynamical descriptions of relativistic nuclear collisions at finite baryon density are reviewed. Heavy-ion collisions at different collision energies produce strongly coupled nuclear matter to probe the…
Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source…
We analyze the quantum states of two atoms in a combined harmonic oscillator and periodic lattice trap in one spatial dimension. In the case of tight-binding and only nearest neighbor tunneling, the equations of motion are conveniently…
Metal-organic frameworks (MOFs) are a highly tunable class of crystalline materials where metal atoms or clusters are connected by organic linkers. They offer a versatile platform for exploring quantum phenomena such as entangled magnetism,…
The difference of the values of observables for the time-independent Schroedinger equation, with matrix valued potentials, and the values of observables for ab initio Born-Oppenheimer molecular dynamics, of the ground state, depends on the…
We present a first principles molecular dynamics approach that is based on time-reversible ex- tended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field…
The surface energy is one of the fundamental properties nuclei, appearing in the simplest form of the semi-empirical mass formula. The surface enery has an influence on e.g. the shape of a nucleus and its ability to deform. This in turn…
The derivation of the nucleon-nucleon force from the Skyrme model is reexamined. Starting from previous results for the potential energy of quasistatic solutions, we show that a calculation using the Born-Oppenheimer approximation properly…
Diffusion-mediated surface phenomena are crucial for human life and industry, with examples ranging from oxygen capture by lung alveolar surface to heterogeneous catalysis, gene regulation, membrane permeation and filtration processes.…