Welcome to the Materials Theory Group (재료 이론 연구실) in the Department of Materials Science and Engineering (신소재공학과) of Yonsei University (연세대학교), Seoul, KOREA
Our group's focus is on ab initio investigations of materials and surface science phenomena. First-principles electronic structure calculations (with machine learning approaches) are used in conjunction with high performance computing to probe chemical reactions at surfaces and interfaces, exploring the energetics, atomic, electronic, and magnetic properties of polyatomic systems. The processes that occur at surfaces play a critical role in the manufacturing and performance of advanced materials (electronic, magnetic and optical devices, sensors, catalysts, and hard coatings). The research methods developed and knowledge gained will have vast applications in a wide range of physiochemical and materials science problems.