Advances in theory and algorithms for electronic structure calculations must be incorporated
into program packages to enable them to become routinely used by the broader chemical …

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 …

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 …

Machine learning (ML) models for molecules and materials commonly rely on a
decomposition of the global target quantity into local, atom-centered contributions. This …

The goal of this article is to give an overview of numerical problems encountered when
determining the electronic structure of materials and the rich variety of techniques used to …

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 …

A scheme is introduced for generating a hierarchy of molecular fragmentations by which the
total electronic energy can be approximated from the energies of the fragments. Higher …

We present a review of the fundamental topics of Hartree–Fock theory in quantum chemistry.
From the molecular Hamiltonian, using and discussing the Born–Oppenheimer …

Motivated by applications in quantum chemistry and solid state physics, we apply general
results from approximation theory and matrix analysis to the study of the decay properties of …

A systematic method for approximating the ab initio electronic energy of molecules from the
energies of molecular fragments is tested on a large sample of typical organic molecular …