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Tuning of effective band gaps at insulator surfaces by adsorbed molecules is of fundamental interest but also technologically relevant for contact charging induced by adsorbed molecules like hydroxybenzoic acids. Our studies by density functional theory of ...
Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...
Dispersion corrected atom centered potentials (DCACPs) have been shown to significantly improve the density functional theory (DFT) description of weak interactions. In this work, we have calibrated a DCACP for sulfur in combination with the widely used Ge ...
We propose to express corrections to the standard approximations of the exchange-correlation functionals in the form of multiatom-centered functionals that can be related to the atoms-in-molecules theory of Bader and a multicenter density expansion. Unlike ...
The behavior of metals at high pressure is of great importance to the fields of shock physics, geophysics, astrophysics, and nuclear materials. We study here bulk crystalline aluminum from first principles at pressures up to 2500 GPa - soon within reach of ...
Density functional approximations fail to provide a consistent description of weak molecular interactions arising from small electron density overlaps. A simple remedy to correct for the missing interactions is to add a posteriori an attractive energy term ...
Experimental characterization is facing severe difficulties in elucidating the nature of defects at interfaces between silicon and amorphous high-kappa oxides. This motivates recourse to first principle simulation approaches based on density functional the ...
Using a density functional approach, we study structural and electronic properties of the 4H(0001)-SiC/SiO2 interface. Through the sequential use of classical and ab initio simulation methods, we generate an abrupt model structure which describes the trans ...
Gold, silver and copper defects in germanium are modeled using density functional theory. The structures and electrical properties of the substitutional metals are calculated in excellent agreement with experiment. Interstitial Au, Ag and Cu are found to b ...
In this work we apply in a systematic way our multi-determinantal model to calculate the fine structure of the whole atomic multiplet manifold. The key feature of this approach is the explicit treatment of near-degeneracy correlation using ad hoc configura ...
