Can ab initio simulation really predict properties of materials prior to experimental

Abstract

In this paper we have presented all-electron full-potential ab initio simulation method with introduction of mixed-basis, and have cited several typical examples which indicate that it is possible to predict properties of materials prior to experimental. Based on the ab initio calculation of the total energy, cluster variation, and direct methods function, it is possible to bridge the limited scheme of the ab initio treatment to real complex materials. Furthermore, to overcome the limited computer power, we have developed parallel processing codes and tested their efficiencies as well.