Study on modelling methods for systems of atomic structures based on ab-initio simulation methods

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In this study, a method utilizing the multicanonical ensemble to derive a model inter-atomic potential from the force-field given by ab-initio electronic structure calculations, which can treat atomic structures of materials accurately, so that it conserves the thermodynamics to a maximum extent, was developed and tested. The target systems were three representatives(MgO, Cu-Zr, and water) from three kinds of bonding ways of materials(ionic, metallic and molecular). The test involved an equilibrium property of melting and a non-equilibrium property of vitrification.