Our laboratory built the “PIONEER I” with distributed parallel file systems having 88 computing cores.  We use popular VASP (Vienna Ab-initio Simulation Package developed by the University of Vienna) and CASTEP (Cambridge Serial Total Energy Package developed by the University of Cambridge) programs based on the Density Functional Theory.  The research focuses include (1) Calculating the epitaxial stability, strain properties, optical properties and carrier transport properties of semiconductor thin films, and the theoretical calculation results will be used to design and develop next-generation optoelectronic devices; and (2) Using the first-principles molecular dynamics simulation to calculate the potential energy curve and reaction time of the transition state reaction pathway of the molecule through the catalyst dissociation or adsorption, to develop the quantum theory research of the next-generation nano-hydrogen storage carbon materials, etc.