accepted June 29, 2009; published August 10, 2009) We derive effective Hubbard-type
Hamiltonians of-(BEDT-TTF) 2X, using an ab initio downfolding technique, for the first time …

The determination of the total energy within density-functional theory can be formulated as a
minimization problem in a space of trial self-consistent potentials. In order to apply a …

The widely used GW approximation for the self-energy operator of a system of interacting
electrons may, in principle, be improved using an approximate vertex correction Γ. We …

We calculate the dielectric function ε 1 (ω) of silicon and germanium for frequencies below
the direct band gap at the experimental lattice constant as well as the pressure dependence …

We present a detailed account of the GW space-time method. The method increases the size
of systems whose electronic structure can be studied with a computational implementation of …

By using a model dielectric matrix in electron self-energy evaluations the computational
effort of a quasiparticle band-structure calculation for a semiconductor is greatly reduced …

We present a novel ab initio approach to piezoelectricity. The piezoelectric tensor is given by
the stress induced by a homogeneous electric field. The perturbation is treated self …

We propose an approach to quasiparticle GW calculations which does not require the
computation of unoccupied electronic states. In our approach the screened Coulomb …

The dielectric function of a range of nonmetallic crystals of various lattice types is studied by
means of a real-space and full-potential time-dependent density-functional method within …

We describe a new approach to compute the electron-phonon self-energy and carrier
mobilities in semiconductors. Our implementation does not require a localized basis set to …