A KEY PLAYER FOR DESIGNING NOVEL ENERGYRELATED MATERIALS: MULTI-SCALE SIMULATION BASED ON FIRST-PRINCIPLES AND REACTIVE FORCE FIELD

摘要

The design of novel functional materials, such as catalysts and batteries, has been a long-standing goal in the fields of computational materials science. The successful development of an electronic structure calculations method using density functional theory (DFT) and its accurate predictability with relatively affordable computational costs are bringing this goal to fruition. Currently, in silico screening of materials has been widely pursued for applications involving lithium ion batteries, fuel-cell catalysts, and gas storage, and others.