Development of a computer software for design and characterization of new materials on the basis of first principles calculations

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A new computer software for design and characterization of new materials is developed on the basis of quantum mechanical calculations. The user interface for input and output of a first principle molecular orbital calculation by discrete variational Xalpha method became more friendly for researchers in materials research and development. Parallel to this improvement, first principles calculation of electron spectroscopy results, such as ESCA,Auger spectroscopy, EELS,X-ray emission spectroscopy etc.are made possible in the present system.Using this computer software, trials for advanced materials have been made for systems composed of semiconductor devices, metallic materials and ceramics.Computation of large clusters composed of more than 100 atoms has also been made in the same computational procedure in order to achieve realistic computational results.