An anisotropic dressed pairwise potential model for the adsorption of noble gases on boron nitride sheets

Development of empirical potentials with accurate parameterization is indispensable while modeling large-scale systems. Herein, we report accurate parameterization of an anisotropic dressed pairwise potential model (PPM) for probing the adsorption...

The existence of eigenvalues of Schrödinger operator on a lattice in the gap of the essential spectrum

We consider a three-particle discrete Schrödinger operator Hμγ (K), K 2 T3 associated to a system of three particles (two fermions and one different particle) interacting through zero range pairwise potential μ > 0 on the three-dimensional lattice Z 3. It is proved that the operator Hμγ (K), ||K|| < δ, for γ > γ0 has at least two eigenvalues in the gap of the essential spectrum for sufficiently large μ > 0.

Real and virtual polymorphism of titanium selenide with robust interatomic potentials

The first successful pairwise potential for a layered material, TiSe2, has been parameterised to fit the experimental data, using a genetic algorithm as the optimisation tool for the parameters of the interatomic potential.

Graphene mechanics: I. Efficient first principles based Morse potential

We present a computationally efficient pairwise potential for use in molecular dynamics simulations of large graphene or carbon nanotube systems, in particular those under mechanical deformation, and also for mixed systems including biomolecules.