Dye-sensitized solar cells (DSCs) are celebrating their 30th birthday and they are attracting
a wealth of research efforts aimed at unleashing their full potential. In recent years, DSCs …

Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …

Warm dense matter (WDM)—an exotic state of highly compressed matter—has attracted
increased interest in recent years in astrophysics and for dense laboratory systems. At the …

We review the GPAW open-source Python package for electronic structure calculations.
GPAW is based on the projector-augmented wave method and can solve the self-consistent …

Accurate barriers for rate controlling elementary reactions on metal surfaces are key to
understanding, controlling, and predicting the rate of heterogeneously catalyzed processes …

We derive a low-scaling G 0 W 0 algorithm for molecules using pair atomic density fitting
(PADF) and an imaginary time representation of the Green's function and describe its …

The density-functional theory (DFT) approximations that are the most accurate for the
calculation of bandgap of bulk materials are hybrid functionals, such as HSE06, the modified …

Hedin's GW approximation to the electronic self-energy has been impressively successful in
calculating quasiparticle energies, such as ionization potentials, electron affinities, or …

A simple effective screening parameter for the screened range-separated exchange-
correlation hybrid functional is constructed from the compressibility sum rule, in the context …

The study of warm dense matter, widely existing in nature and laboratories, is challenging
due to the interplay of quantum and classical fluctuations. We develop a variational …