Recent developments in the fabrication and investigation of atomic-sized conductors have
enabled the construction of electronic devices of less than 100 nanometers. In this review …

Real-space grids are a powerful alternative for the simulation of electronic systems. One of
the main advantages of the approach is the flexibility and simplicity of working directly in real …

We report on unprecedentedly large-scale density-functional calculations that clarify atomic
and electronic structures of twisted bilayer graphene (BLG). We find the existence of the …

Linear-scaling methods, or methods, have computational and memory requirements which
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …

The performance of various commonly used density functionals is established by comparing
calculated values of atomic structure data, cohesive energies, and bulk moduli of all …

The computation of selected eigenvalues and eigenvectors of a symmetric (Hermitian)
matrix is an important subtask in many contexts, for example in electronic structure …

We report on the total-energy electronic-structure calculations on the basis of the density-
functional theory that clarify atomic and electronic structures of the silicene on the Ag (111) …

In this work, the applicability and performance of a linear scaling algorithm is investigated for
three-dimensional condensed phase systems. A simple but robust approach based on the …

RESPACK is a first-principles calculation software for evaluating the interaction parameters
of materials and is able to calculate maximally localized Wannier functions, response …

One of the most challenging issues in materials physics is to predict the properties of defects
in matter. Such defects play an important role in functionalizing materials for use in …