Electronic structure calculation and materials science.

Electronic Structure of Crystalline Materials

"Science and engineering of natural materials: merging structure and materials".

Ψ k Newsletter AB INITIO ( FROM ELECTRONIC STRUCTURE ) CALCULATION OF COMPLEX PROCESSES IN MATERIALS

Calculation of Ni 2p photoelectron spectra for NiO has been performed within a picture which takes into full account the itinerant character of valence electrons and the localised many body interaction between core and valence electrons. The results of an ab-initio band structure calculation are used as an input for the calculation of self-energy correction and spectral function according to a ...

Ψ k Newsletter AB INITIO ( FROM ELECTRONIC STRUCTURE ) CALCULATION OF COMPLEX PROCESSES IN MATERIALS

We present Density Functional Theory results of the ionic liquid 1,3dimethylimidazolium tetrafluoroborate ([mmim][BF4]) adsorbed on Al and Cu (111) surfaces. Results comprise both relaxed configurations and constrained ab initio Molecular Dynamics simulations of up to 444 atoms for 19 ps. Relaxation results show that for submonolayer coverage many aspects of adsorption energies, electron transf...

Ψ k Newsletter AB INITIO ( FROM ELECTRONIC STRUCTURE ) CALCULATION OF COMPLEX PROCESSES IN MATERIALS

We propose a mechanism for binding of diatomic ligands to heme based on a dynamical orbital selection process. This scenario may be described as bonding determined by local valence fluctuations. We support this model using linear-scaling first-principles calculations, in combination with dynamical mean-field theory, applied to heme, the kernel of the hemoglobin metalloprotein central to human r...