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

Density functional theory (DFT) has become a routine tool for the computation of electronic
structure in the physics, materials and chemistry fields. Yet the application of traditional DFT …

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 …

We demonstrate that Daubechies wavelets can be used to construct a minimal set of
optimized localized adaptively contracted basis functions in which the Kohn-Sham orbitals …

Titanium dioxide (TiO 2) presents a long-standing challenge for approximate Kohn-Sham
density functional theory (KS-DFT), as well as to its Hubbard-corrected extension, DFT+ U …

The solvatochromic shift, as well as the change in colour of the simple organic dye nile red,
is studied in two polar and two non-polar solvents in the context of large-scale time …

In this work we study the solvatochromic shift of a selected low-energy excited state of
alizarin in water by using a linear-scaling implementation of large-scale time-dependent …

In order to increase our fundamental knowledge about high-voltage cable insulation
materials, realistic polyethylene (PE) structures, generated with a novel molecular modeling …

A detailed study of energy differences between the highest occupied and lowest unoccupied
molecular orbitals (HOMO–LUMO gaps) in protein systems and water clusters is presented …

A new method for finite-temperature density functional theory calculations which significantly
increases the number of atoms that can be simulated in metallic systems is presented. A self …