III. Development of New Methods in Computational Sciences
III-1. Development of Innovative Methodologies
Research on computational materials science and computational bioscience requires the continual development of advanced computational methodologies. New theories and calculation methods as well as supercomputers are needed to solve complex mathematical equations that describe phenomena.
Density functional theory, which was developed in the 1980s, has shown great power in describing the interactions among electrons in real materials with surprising accuracy. Additionally, Car-Parrinello molecular dynamics calculations, which were originally developed by Robert Car and Michele Parrinello, are a useful method to describe the dynamics of atoms and electrons.
However, these methods are not perfect; thus, new methodologies must be developed to reveal natural phenomena. Although most of our group’s research is based on density functional theory, we strive to develop more accurate and efficient methodologies to conduct important tasks in nano- and bio-sciences.
Electron density distribution of fullerene C60 calculated by the density functional theory
