Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …

Electrified interfaces play a prime role in energy technologies, from batteries and capacitors
to heterogeneous electrocatalysis. The atomistic understanding and modeling of these …

INTRODUCTION The reproducibility of results is one of the underlying principles of science.
An observation can only be accepted by the scientific community when it can be confirmed …

This review summarizes the current understanding of electrostatic phenomena in ordered
and disordered organic semiconductors, outlines numerical schemes developed for …

We perform benchmark calculations of the Bethe–Salpeter vertical excitation energies for
the set of 28 molecules constituting the well-known Thiel's set, complemented by a series of …

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

The BigDFT project was started in 2005 with the aim of testing the advantages of using a
Daubechies wavelet basis set for Kohn–Sham (KS) density functional theory (DFT) with …

Highlights•We describe the most recent methods to study DNA from electrons to
chromosomes.•Methods were classified as: electronic, atomistic, coarse grained, and …

Density functional theory calculations are computationally extremely expensive for systems
containing many atoms due to their intrinsic cubic scaling. This fact has led to the …

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 …