Interpolation method for crystals with many-body interactions

Abstract

We propose an interpolation scheme to describe pair correlations in crystals with many-body interactions that requires only information on relative displacements for the nearest-neighbours and in the long range. Using crystalline Ni as a test case, the scheme is shown to deliver the functional form for the radial distribution function at least as well as molecular dynamics simulations. The results provide a fast route for verification of interatomic potentials and study of many-body interactions using a combination of x-ray scattering and x-ray absorption spectroscopy.

Quantifying intuition: Bayesian approach to figures of merit in EXAFS analysis of magic size clusters

“…Indeed, a number of recent investigations suggest that classical force fields may not always be appropriate in description of interatomic interactions in small nanoclusters 46 with some work showing sensitivity of local atomic dynamics in EXAFS to potential selection. 47 In the case of CP2K MOLOPT Cd basis set was used for Cd atoms (the excited atoms in the simulation) and for the S and O atoms a pseudo potential (DZVP-MOLOPT-GTH) was used. Again, since the InP-like structure has been experimentally obtained no further optimization was applied to it.…”