Structure of fluid Rb: Ab initio molecular-dynamics simulations

Abstract The structural and electronic properties of fluid Rb are studied by means of ab initio molecular-dynamics simulations. It is shown that our simulations successfully reproduce the static structures observed by recent X-ray diffraction experiments over a wide range of density. It is found that, in the fluid Rb with the density of 0.61 g/cm3, there exist atomic pairs whose distances show an oscillating behavior. The electronic states around these atomic pairs are discussed in detail.