相关论文: Realistic interatomic potential for MD simulations
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
We investigate the nonlocal structure of optical model potentials for nucleon-nucleus scattering based on microscopic approaches. To this purpose, \emph{in-medium} folding optical potentials are calculated in momentum space and their…
The microscopic nucleus-nucleus optical potential is constructed basing on two patterns for real and imaginary parts, each calculated in the framework of microscopic models and multiplied by two normalizing factors, the free parameters,…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…
We calculate $p\Xi^0$ potentials from the equal-time Bethe-Salpeter amplitude measured in the quenched QCD simulation with the spatial lattice volume, (4.4 fm)$^3$. The standard Wilson gauge action with the gauge coupling $\beta=5.7$ on…
We investigate the phase behaviour of a system of particles interacting through the exp-6 pair potential, a model interaction that is appropriate to describe effective interatomic forces under high compression. The soft-repulsive component…
Within a covariant Bethe-Salpeter approach the relativistic complex separable kernel of the neutron-proton interaction for the coupled $^3S_1^+$-$^3D_1^+$ partial-wave state is constructed. The rank-six separable potential elaborated…
The optimized effective potential equations for atoms have been solved by parameterizing the potential. The expansion is tailored to fulfill the known asymptotic behavior of the effective potential at both short and long distances. Both…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
Recent experiments studying the meson-nucleus interaction to extract meson-nucleus potentials are reviewed. The real part of the potentials quantifies whether the interaction is attractive or repulsive while the imaginary part describes the…
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…
In an effort to develop a chemically reactive interaction potential suitable for application to the study of conventional, organic explosives, we have modified the diatomic AB potential of Brenner et al. such that it exhibits improved…
Knowledge of the repulsive behavior of potential energy curves $V(R)$ at $R\to0$ is necessary for understanding and modeling irradiation processes of practical interest. $V(R)$ is in principle straightforward to obtain from electronic…
The chemical potential of the electron gas on a two-dimensional recttangular lattice is determined.An approximate expression for exp(-mu/T) is obtained,and its second order approximation is discussed to some extent.This result will find…
We derive the non-retarded energy shift of a neutral atom for two different geometries. For an atom close to a cylindrical wire we find an integral representation for the energy shift, give asymptotic expressions, and interpolate…
We formulate microscopic neutron-nucleus optical potentials from many-body perturbation theory based on chiral two- and three-body forces. The neutron self energy is first calculated in homogeneous matter to second order in perturbation…
The differential cross section and the analyzing power are calculated for elastic scattering of $^6$He from a proton target using a microscopic folding optical potential, in which the $^6$He nucleus is described in terms of a $^4$He-core…
Nonlocal coordinate space optical potentials for the scattering of 65 MeV protons from nuclei ranging in mass from 6Li to 238U have been defined by folding a complex, medium dependent effective interaction with the density matrix elements…