The discovery of carbon fullerene cages and their solids opened a new avenue to build
materials from stable cage clusters as “artificial atoms” or “superatoms” instead of atoms …

Generalized gradient approximations (GGA's) seek to improve upon the accuracy of the
local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and …

We present a density-functional-based scheme for determining the necessary parameters of
common nonorthogonal tight-binding (TB) models within the framework of the linear …

I. Introduction Approximate density functional theory (DFT) has over the pastdecade
emerged as a tangible and versatile computational method. It has been employed suc …

We show that the computational complexity associated with the density-functional-based
determination of infrared intensities and nonresonant Raman scattering activities is the …

After a general introduction into the field of molecular magnets the discussion focuses on a
more specific description of their most important representative species, single‐molecule …

We outline recent developments in quantum mechanical atomistic modelling of complex
materials properties that combine the efficiency of semi-empirical quantum-chemistry and …

A projector expansion method is presented for an efficient and accurate implementation of
the first-principles electronic structure calculations using pseudopotentials and atomic basis …

Two classes of gas-phase aluminum-iodine clusters have been identified whose stability
and reactivity can be understood in terms of the spherical shell jellium model. Experimental …

Monometallic Ni (II) and Co (II) complexes with large magnetic anisotropy are studied using
correlated wave function based ab initio calculations. Based on the effective Hamiltonian …