2015 年 54 巻 6 号 p. 599-605
Material properties are microscopically governed by electrons moving in the crystal lattice of ions. First-principles electronic-structure theory on the basis of quantum mechanics and statistical physics is a powerful fundamental basis of material simulations, because it is independent of experimental measurements. Large-scale computations on supercomputers such as the K Computer of RIKEN and TSUBAME of Tokyo Tech enable us to deepen the fundamental understanding of novel material properties as well as to design new materials in a computer. Examples of practical simulations include microstructure interfaces of hard-magnetic intermetallic compounds and nanostructures relevant for nano-science. Thermal properties and magnetization dynamics can be simulated by combining first-principles calculations and spin-lattice models.
