Prof. Taisuke Ozaki

     Ab initio density functional theory (DFT) with local density approximation (LDA) or generalized gradient approximation (GGA) has been applied to investigate  many physical properties of a wide variety of solids with tremendous success in the past decades. Nevertheless, most electronic structure methods used so far to carry out the DFT calculations have suffered from the fundamental problem of the cubic-scaling, and hence are not applicable to large complex systems such as nano-materials and biomolecules. Therefore, there has been considerable effort in recent years to develop alternative fast linear-scaling (O(N)) electronic structure methods. The OpenMX code is one of the two freely available program packages in the world that implement the O(N) methods. In this mini-school, Professor Taisuke Ozaki from Japan Advanced Institute of Science and Technology (JAIST), the author of the OpenMX, will give three comprehesive lectures on both the theoretical foundations and practical aspects of the OpenMX code.