Dispersion-Corrected Atom-Centered Potentials for Phosphorous
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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 ...
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 ...
By means of ab initio calculations based on density-functional theory we demonstrate that magnetism in monoatomic Fe wires deposited on nanostructured Ir(100) surface can be tuned by their functionalization with hydrogen. The pristine monoatomic Fe wires d ...
Photoprocesses are ubiquitous in nature, science, and engineering. The understanding as well as the optimization of photochemical and photophysical properties of molecular systems requires computational tools that are able to describe the dynamical evoluti ...
Energies of alkanes computed with many popular and even newer density functionals are flawed by systematic errors, which become considerable with larger molecules. The same energies, however, are well described by post-Hartree-Fock methods. Similar DFT sho ...
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 ...
We present a systematic first-principles study of the equilibrium bond lengths, harmonic frequencies, dissociation energies, ground state symmetries, and spin state splittings of 22 diatomic molecules comprised of a first-row 3d transition-metal and a main ...
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 present ab initio molecular dynamics studies on liquid water using density functional theory in conjunction with either dispersion-corrected atom-centered potentials or empirical van der Waals corrections. Our results show that improving the description ...
The Kohn-Sham formulation of density functional theory (DFT) has posed itself as one of the most popular and versatile methods for condensed phase studies owing to its reasonable accuracy and affordable computational cost. DFT, in principle, yields exact g ...