How ab initio computer simulation can predict materials properties before experiment

Ab initio simulation is now possible to predict materials properties without experimental parameters. To this aim, it is important to avoid any parameters which depend on experiments in calculation. As a fundamentally new all electron formulation, a mixed-basis approach is introduced which is completely free from experimental data and several typical examples of numerical simulation using it are shown. It is shown that for ab initio simulation to be effectively applied to real materials, hierarchical approaches are fundamentally necessary