Construction of material database through automation of first-principles calculation

Abstract

Recently, the importance of open source database is increasing as a new methodology for material discovery. We introduced material database using automation code AMP2 that provides sophisticated and reliable calculation results for the band structure, band gap, effective mass, density of states and dielectric constant. Although there are several databases that provide theoretical properties for most inorganic materials present in ICSD, our database has an advantage on diverse material systems and providing effective mass of hole and electron, dielectric constant and HSE band gap energy that require large computational power. We find the workflow that can give consistence results and provide material database to the public to get the active feedback from the users. This material database would be utilized for material discovery and providing reliable data sets for prediction of material properties.