Related papers: Realistic interatomic potential for MD simulations
The effect of an oscillating electric field normal to a metallic surface may be described by an effective potential. This induced potential is calculated using semiclassical variants of the random phase approximation (RPA). Results are…
We derive an energy-independent and non-local potential for the baryon-baryon interaction from the Nambu-Bethe-Salpeter amplitude on the lattice. The method is applied to the nucleon-nucleon interactions with the (2+1)-flavor lattice QCD…
We study single-particle potential of hyperons in nuclear medium starting from QCD. First we carry out lattice QCD numerical simulation to extract baryon-baryon interactions from QCD by means of the HAL QCD method. We employ a full QCD…
We present molecular dynamics simulations of solid NaNO$_2$ using pair potentials with the rigid-ion model. The crystal potential surface is calculated by using an \emph{a priori} method which integrates the \emph{ab initio} calculations…
Relativistic Hartree-Fock and random phase approximation methods for open shells are used to calculate ionization potentials and static scalar polarizabilities of eight superheavy elements with open $6d$-shell, which include Db, Sg, Bh, Hs,…
Understanding the structure and properties of refractory oxides are critical for high temperature applications. In this work, a combined experimental and simulation approach uses an automated closed loop via an active-learner, which is…
The aim of these lectures is to give a self-contained introduction to nonrelativistic potential models, to their formulation as well as to their possible applications. At the price of some lack of (in a mathematical sense) rigorous…
We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…
Recent observation and analysis of kilonovae (KNe) spectra as a result of neutron star mergers require accurate and complete atomic structure and collisional data for interpretation. Ideally, the atomic datasets for elements predicted to be…
The ion-electron coupling properties for a ion impurity in an electron gas and for a two component plasma are carried out on the basis of a regularized electron-ion potential removing the short-range Coulomb divergence. This work is largely…
The differential cross-sections for elastic and inelastic neutrino-deuteron scattering are calculated analytically using nucleon-nucleon effective field theory. For elastic scattering, the deuteron axial form factor and the deuteron strange…
We apply the atom-atom potentials to molecular crystals of iron (II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)$_{2}$(NCS)$_{2}$ (phen = 1,10-phenanthroline),…
The (semi-)microscopic double-folding nucleus-nucleus optical potentials are suggested for consideration of inelastic scattering with excitation of collective nuclear states by using the adiabatic approach and the elastic scattering…
New refractory alloys are being continuously designed and characterised for applications requiring good high-temperature mechanical properties and stability. Computational design from atomistic simulations is limited by interatomic…
The scattering of neutral particles by an atomic nucleus can lead to electronic ionisation and excitation through a process known as the Migdal effect. We revisit and improve upon previous calculations of the Migdal effect, using the…
Smooth model potentials with parameters selected to reproduce the spectrum of one-electron atoms are used to approximate the singular Coulomb potential. Even when the potentials do not mimic the Coulomb singularity, much of the spectrum is…
Metallic nanoparticles, liquefied by fast laser irradiation, go through a rapid change of shape attempting to minimize their surface energy. The resulting nanodrops may be ejected from the substrate when the mechanisms leading to dewetting…
Three types of microscopic nucleus-nucleus optical potentials are constructed using three patterns for their real and imaginary parts. Two of these patterns are the real $V^H$ and imaginary $W^H$ parts of the potential which reproduces the…
The Lennard-Jones (LJ) potential is a cornerstone of Molecular Dynamics (MD) simulations and among the most widely used computational kernels in science. The potential models atomistic attraction and repulsion with century old prescribed…
We compute the ground-state properties of finite systems of neutrons in an external harmonic trap, interacting via the Minnesota potential, using the "exact-exchange" form of orbital-dependent density functional theory. We compare our…