Hiori Kino

TL;DR: In this article, a systematic study for numerical atomic basis orbitals ranging from H to Kr is presented, which can be used in large scale electronic structure calculations based on density functional theories (DFT).

TL;DR: In this paper, a projector expansion method is presented for an efficient and accurate implementation of the first-principles electronic structure calculations using pseudopotentials and atomic basis functions, by expressing the rapidly varying local potential in the vicinity of nuclei by a separable projector expansion, the difficulty involved in the grid integration using the regular real space grid is remarkably reduced without increasing the computational effort.

TL;DR: In this paper, the electronic states of the anisotropic triangular lattice Hubbard model at half-filling were studied for the organic superconducting κ-BEDT-TTF compounds.

TL;DR: In this paper, the electronic structure of α-(BEDT-TTF) 2 I 3 at 8 K and room temperature at ambient pressure and with uniaxial strain along the...

TL;DR: In this article, a crystal structure prediction method based on Bayesian optimization is proposed, which is classified as a selection-type algorithm which is different from evolution-type algorithms such as an evolutionary algorithm and particle swarm optimization, which can efficiently select the most stable structure from a large number of candidate structures with a lower number of searching trials using a machine learning technique.