The Lagrange-mesh method is an approximate variational method taking the form of
equations on a grid thanks to the use of a Gauss-quadrature approximation. The variational …

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 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 …

The DDEC6 method is one of the most accurate and broadly applicable atomic population
analysis methods. It works for a broad range of periodic and non-periodic materials with no …

The equations of quantum mechanics govern the correlated motions of electrons and nuclei
and are thus essential in any theoretical description of the chemical or physical properties of …

Computer simulation methods, such as Monte Carlo or molecular dynamics, are very
powerful theoretical techniques to provide detailed and essentially exact informations on …

While the success of density functional theory (DFT) has led to its use in a wide variety of
fields such as physics, chemistry, materials science and biochemistry, it has long been …

This article is concerned with the numerical solution of subspace optimization problems,
consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed …

We have investigated and compared the ability of numerical and Gaussian-type basis sets to
accurately describe the geometries and binding energies of a selection of hydrogen bonded …

ONETEP is an ab initio electronic structure package for total energy calculations within
density-functional theory. It combines 'linear scaling', in that the total computational effort …