THE DYNAMIC STRUCTURE OF LIQUID-SODIUM FROM AB-INITIO SIMULATION

Data that pertain to experimental x-ray and inelastic neutron scatteri ng studies of liquid sodium are obtained from an ab initio molecular d ynamics simulation. A long run was used, so the statistical precision of the calculated quantities is as good as obtained experimentally. Th e long run is made possible by the use of a recently developed modific ation of the Car-Parrinello method which uses an orbital-free density functional to prescribe the electron energetics. Agreement with experi ment is excellent.