NAKAI, Hiromi

Our research interest is a wide range of theoretical and computational chemistry, such as linear-scaling electronic structure theory, efficient two-component relativistic theory, density functional theory (DFT) for weak interactions and core excitations, and non-adiabatic molecular theory. Linear-scaling electronic structure theory has opened practical applications of theoretical chemistry to real systems including nano- and bio-systems. Efficient two-component relativistic theory has become an indispensable technique for the theoretical studies for heavy elements. Our contributions to DFT have attracted not only the fundamental interests but also the practical ones. The nature of ubiquitous protons have been examined by the non-adiabatic theory. Our research interest is a wide range of theoretical and computational chemistry. Linear-scaling electronic structure theory has opened practical applications of theoretical chemistry to real systems including nano- and bio-systems.