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 …

The computational characterization of inorganic–organic hybrid interfaces is arguably one of
the technically most challenging applications of density functional theory. Due to the …

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 …

Continuum solvation methods can provide an accurate and inexpensive embedding of
quantum simulations in liquid or complex dielectric environments. Notwithstanding a long …

The density functional theory (DFT)+ U method is a pragmatic and effective approach for
calculating the ground-state properties of strongly correlated systems, and linear-response …

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 …

Implicit solvent models are a computationally efficient method of representing solid/liquid
interfaces prevalent in electrocatalysis, energy storage, and materials science. However …

We present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which
a quantum subsystem is coupled to a classical subsystem described by the AMOEBA …

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 …