Unified Method of Electronic Structure Calculation Using Green Function Method

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We have developed a general package for electronic structure calculation using the Green's function method. A manual and some notes are also provided. The Green's function method is very useful for the systems where the superstructure, disorder, and doping effects are essential. The Green's function method can be easily applied for such systems. We have applied the KKR package and KKR-CPA-LDA packages on the following problems :(1) Mixed crystals and super-lattices of diluted-magnetic-semiconductors are investigated by use of the KKR-CPA-LDA package. In this case, not only the chemical disorder but also the magnetic disorder, namely, the random arrangement of up and down atomic magnetic moments should be treated in order to describe the spin-glass states as well as the ferromagnetic one. Our package turned out to be powerful in treating such systems.(2) We have calculated the electronic structure of Cr/Fe super lattices by use of the KKR package. In particular, we tested the parallel computing in addition to the vectorization. The benchmark finally recorded the acceleration of around factor 300, which is more than expected.(3) Pyrite-type chalcogenide mixed crystals are treated. by use of the KKR-CPA-LDA package. In order to treat the open structure for such systems, we developed a method that enables us to introduce many empty spheres. This finally increases the accuracy of the calculation greatly.