ISSP - The institute for Solid State Physics

Lab & Organization
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Akai Team
Project Researcher
AKAI,
Hisazumi

Our main objective is to predict/discover new functionality materials by means of computational materials design (CMD). In particular, the development of new high-performance permanent magnets is one of our main targets. CMD aims at to design materials and/or structures on the basis of quantum mechanics. This corresponds to the inverse problem of quantum simulation. In general, solving such problems is very difficult. In CMD we solve these problems by making use of the knowledge, which is obtained through quantum simulations, about underlying mechanisms realizing specific features of materials. The technique of materials information also can be exploited. In these regards, the developments of new methods of quantum simulation also are our important themes. Among them are developments of methods of accurate first-principles electronic structure calculations in general, first-principles non-equilibrium Green’s function method, order-N screened KKR-method used for huge systems, and the methods beyond LDA.