Obtaining the eigenvalues and eigenvectors of large matrices is a key problem in electronic
structure theory and many other areas of computational science. The computational effort …

1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …

We present a molecular dynamics scheme which combines first-principles and machine-
learning (ML) techniques in a single information-efficient approach. Forces on atoms are …

Net atomic charges (NACs) are widely used throughout the chemical sciences to concisely
summarize key information about charge transfer between atoms in materials. The vast …

We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. 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 …

Quantum dots embedded within nanowires represent one of the most promising
technologies for applications in quantum photonics. Whereas the top-down fabrication of …

During the past decades, quantum mechanical methods have undergone an amazing
transition from pioneering investigations of experts into a wide range of practical …

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 …