Structure and dynamics of liquid lithium: comparison of ab initio molecular dynamics predictions with scattering experiments

Abstract

An application of the orbital-free ab initio molecular dynamics (OF-AIMD) method to liquid lithium at 470 K and 725 K is presented. The results are compared with data from scattering experiments - x-ray and neutron diffraction results for the static structure factor and inelastic x-ray measurements of the dynamic structure factor. These comparisons reveal a strong sensitivity of the calculated quantities at low scattering vector to the form of the pseudopotential for Li, and lead to an improvement of the previously suggested method for pseudopotential generation for OF-AIMD. By combining x-ray and neutron diffraction data the ion-electron structure factor may be extracted. OF-AIMD results for this quantity are compared with experiment.