Modelling the scattering of X-rays in warm dense matter

摘要: We demonstrate the possibilities of classical integral equations (HNC approach) and ab initio quantum simulations (DFT-MD) to yield structural properties warm dense matter needed model interpret X-ray scattering signals. For that goal, electronic as well ionic structure is needed. show hypernetted chain reasonable ion-ion factors if statically screened potentials are used. The densities, however, must be calculated fully quantum-mechanically within density functional theory. Taking warm, slightly compressed Lithium an example, it demonstrated correlations with surrounding medium modify even wave functions tightly bound electrons (1s shell) significantly. Due more extended smaller cross-sections expected. (C) 2009 Elsevier B.V. All rights reserved.