Related papers: Born Oppenheimer Dynamics Near Metal Surfaces
We extend our recently developed interatomic potentials for UO_{2} to the mixed oxide fuel system (U,Pu,Np)O_{2}. We do so by fitting against an extensive database of ab initio results as well as to experimental measurements. The…
Binary metal clusters are of high interest for applications in heterogeneous catalysis and have received much attention in recent years. To gain insights into their structure and composition at the atomic scale, computer simulations can…
Computational molecular design -- the endeavor to design molecules, with various missions, aided by machine learning and molecular dynamics approaches, has been widely applied to create valuable new molecular entities, from small molecule…
Electronic structures and optical excitations in Moebius conjugated polymers are studied theoretically. Periodic and Moebius boundary conditions are applied to the tight binding model of poly(para-phenylene), taking into account of the…
I describe in very simple terms the theoretical tools needed to investigate ultra-peripheral nuclear reactions for nuclear astrophysics purposes. For a more detailed account, see arXiv:0908.4307.
The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the Density Functional Theory framework, this surface barrier has two non-trivial components: exchange…
Bound, strange, neutral superheavy nuclei, stable against strong decay, may exist. A model effective field theory calculation of the surface energy and density of such systems is carried out assuming vector meson couplings to conserved…
Along with recent progress in structural biology and genome biology, structural dynamics of molecular systems including nucleic acids has attracted attention in the context of gene regulation. Structure-function relationship is an important…
Structure of cold nuclear matter at subnuclear densities for the proton fraction $x=0.5$, 0.3 and 0.1 is investigated by quantum molecular dynamics (QMD) simulations. We demonstrate that the phases with slablike and rodlike nuclei, etc. can…
The Boltzmann type kinetic equation for solitons in Nonlinear Schr\"{o}dinger equation has been constructed on the base of analysis of two soliton collision. Possible applications for Langmuir solitons in plasma and solitons in optic fiber…
The energetics of transition and noble metal (Rh, Pd, Cu) vicinal surfaces, i.e., surface energy, step energy, kink energy and electronic interactions between steps, is studied at 0K from electronic structure calculations in the…
Optical potentials have been a versatile tool for the study of atomic motions and many-body interactions in cold atoms. Recently, optical subwavelength single barriers were proposed to enhance the atomic interaction energy scale, which is…
A setup for studying the influence of external electric fields on dynamic surface processes is described. Spatially-extended homogeneous electric fields are realized by applying a DC voltage in between a planar electrode and a metallic…
Colloidal matter undergoing Brownian motion serves as a model system to study various physical phenomena. Understanding the effect of external perturbation on the assembly and dynamics of Brownian colloids has emerged as a relevant research…
The use of the Boson Loop Expansion is proposed for investigating the static properties of nuclear matter. We explicitly consider a schematic dynamical model in which nucleons interact with the scalar-isoscalar sigma meson. The suggested…
We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…
Interacting boson models provide an elegant and powerful method to describe collective excitations of complex systems by introducing a set of effective degrees of freedom. We review the interacting boson model of nuclear structure and…
A thin plate or slab, prepared so that opposite faces have different surface stresses, will bend as a result of the stress difference. We have developed a classical molecular dynamics (MD) formulation where (similar in spirit to…
In our recent works, we used a nearest-neighbor broken bond (NNBB) model to fit the surface energy of Pt, Pd, and Au surfaces [Adv. Theory Simul. 1800127 (2018)]. It was verified that this model could describe the surface energies of above…
Auxiliary nanostructures introduce additional flexibility into optomechanical manipulation schemes. Metamaterials and metasurfaces capable to control electromagnetic interactions at the near-field regions are especially beneficial for…