The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

Molecular quantum chemistry has seen enormous progress in the last few decades thanks
to more advanced and sophisticated numerical techniques and computing power. Following …

Wet carbon interfaces are ubiquitous in the natural world and exhibit anomalous properties,
which could be exploited by emerging technologies. However, progress is limited by lack of …

The GW approximation of many-body perturbation theory is an accurate method for
computing electron addition and removal energies of molecules and solids. In a canonical …

The GW method is widely used for calculating the electronic band structure of materials. The
high computational cost of GW algorithms prohibits their application to many systems of …

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 …

We show how to construct an effective Hamiltonian whose dimension scales linearly with
system size, and whose eigenvalues systematically approximate the excitation energies of …

The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung
functional within the density functional theory framework offers a promising approach for …

GW is an accurate method for computing electron addition and removal energies of
molecules and solids. In a conventional GW implementation, however, its computational cost …