Electronic Structure Calculation of Condensed Matters by the First Principle

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First principle electronic structure calculations is of great importance to investigate new condensed matters with exotic properties not known before. Research of our group aims to develop new powerful methods of the first principle electronic structure calculations and their applications to several materials.Concrete research theme of our project is as follows :(i)Developement of multiple-LMTO methods and the GW approximation with applications to transition metals.(ii)LDA+U method and applications to Transition Metal Oxides, e.g.Mn and Ni perovskite compounds and discussed their magnetic structures.(iii)Quantum Monte Carlo calculations in realistic condensed systems, e.g.dimer stabilization of water molecules and hydrogen bonds.(iv)Developement of Order-N method in first principle molecular dynamics.(v)Efficient simulation methods in first principle molecular dynamics for condensed systems, including complex liquids at elevated temperatures and with other extremum conditions. Applications may be forwarded to NaSn which shows and exotic transport property in the high temperature solid phase.(vi)Anormalous electronic transport in quasicrystals.For the electronic structure calculations in new materials, it is very essential to develope several methods and use them simultaniously, because any calculating method is not always useful for all interesting systems, due to its required computer memory size, cpu time.