Modelling the scattering of X-rays in warm dense matter

We demonstrate the possibilities of classical integral equations (HNC approach) and ab initio quantum simulations (DFT-MD) to yield structural properties of warm dense matter needed to model and interpret X-ray scattering signals. For that goal, the electronic as well as the ionic structure is needed. We show that the classical hypernetted chain equations yield reasonable ion–ion structure factors if statically screened potentials are used. The electronic densities, however, must be calculated fully quantum-mechanically within density functional theory. Taking warm, slightly compressed Lithium as an example, it is demonstrated that the correlations with the surrounding medium modify even wave functions of tightly bound electrons (1s shell) significantly. Due to the more extended wave functions smaller X-ray scattering cross-sections are expected.