The dynamic structure of liquid sodium from ab initio simulation

Abstract

Data that pertain to experimental X-ray and inelastic neutron scattering studies of liquid sodium are obtained from an ab initio molecular dynamics simulation. A long run was used, so the statistical precision of the calculated quantities is as good as obtained experimentally. The long run is made possible by the use of a recently developed modification of the Car-Parrinello method which uses an orbital-free density functional to prescribe the electron energetics. Agreement with experiment is excellent.