INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...

Orbital-free density functional theory (OFDFT) represents a promising reformulation of quantum mechanics for materials and molecular simulations. By expressing the kinetic energy solely as a ...

My group started working on hybrid DFT three years ago when we began our collaboration with the Park group, with whom we were trying to understand the properties of conducting metal-organic frameworks ...

Abstract:Professor Hirotoshi Mori (Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University), together with Nichika Ozawa ...

Electro- and photocatalytic materials are central to enabling sustainable energy conversion processes such as water splitting, CO 2 reduction, oxygen reduction, and ammonia synthesis. These reactions ...