This Review highlights basic and transition metal conducting and semiconducting oxides.
We discuss their material and electronic properties with an emphasis on the crystal …

The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …

Deep learning methods for the prediction of molecular excitation spectra are presented. For
the example of the electronic density of states of 132k organic molecules, three different …

BerkeleyGW is a massively parallel computational package for electron excited-state
properties that is based on the many-body perturbation theory employing the ab initio GW …

We present the GW 100 set. GW 100 is a benchmark set of the ionization potentials and
electron affinities of 100 molecules computed with the GW method using three independent …

The efficient implementation of electronic structure methods is essential for first principles
modeling of molecules and solids. We present here a particularly efficient common …

This book emerged from a course on density functional theory (DFT), first given at the
University of Munich more than a decade ago. The course was based on the classic texts by …

We describe a complete set of algorithms for ab initio molecular simulations based on
numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular …

Recent developments in theoretical techniques have significantly improved the predictive
power of density-functional-based calculations. In this review, we discuss how such …

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …