Florian Libisch

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Semiconductor heterostructures form the cornerstone of many electronic and optoelectronic devices and are traditionally fabricated using epitaxial growth techniques. More recently, heterostructures have also been obtained by vertical stacking of two-dimensional crystals, such as graphene and related two-dimensional materials. These layered designer(More)
Heterogeneous catalysis is of paramount importance in chemistry and energy applications. Catalysts that couple light energy into chemical reactions in a directed, orbital-specific manner would greatly reduce the energy input requirements of chemical transformations, revolutionizing catalysis-driven chemistry. Here we report the room temperature dissociation(More)
When is an acene stable? The pronounced multiradical character of graphene nanoribbons of different size and shape was investigated with high-level multireference methods. Quantitative information based on the number of effectively unpaired electrons leads to specific estimates of the chemical stability of graphene nanostructures.
Dissociative adsorption of molecular oxygen on the Al(111) surface exhibits mechanistic complexity that remains surprisingly poorly understood in terms of the underlying physics. Experiments clearly indicate substantial energy barriers and a mysteriously large number of adsorbed single oxygen atoms instead of pairs. Conventional first principles quantum(More)
Physical systems with loss or gain have resonant modes that decay or grow exponentially with time. Whenever two such modes coalesce both in their resonant frequency and their rate of decay or growth, an 'exceptional point' occurs, giving rise to fascinating phenomena that defy our physical intuition. Particularly intriguing behaviour is predicted to appear(More)
We introduce a procedure to generate scattering states which display trajectorylike wave function patterns in wave transport through complex scatterers. These deterministic scattering states feature the dual property of being eigenstates to the Wigner-Smith time-delay matrix Q and to the transmission matrix t(†)t with classical (noiseless) transmission(More)
Orbital-free (OF) density functional theory (DFT) directly solves for the electron density rather than the wave function of many electron systems, greatly simplifying and enabling large scale first principles simulations. However, the required approximate noninteracting kinetic energy density functionals and local electron-ion pseudopotentials severely(More)
Conspectus Ab initio modeling of matter has become a pillar of chemical research: with ever-increasing computational power, simulations can be used to accurately predict, for example, chemical reaction rates, electronic and mechanical properties of materials, and dynamical properties of liquids. Many competing quantum mechanical methods have been developed(More)
The propagation of light through samples with random inhomogeneities can be described by way of transmission eigenchannels, which connect incoming and outgoing external propagating modes. Although the detailed structure of a disordered sample can generally not be fully specified, these transmission eigenchannels can nonetheless be successfully controlled(More)
We investigate the effect of decoherence on Fano resonances in wave transmission through resonant scattering structures. We show that the Fano asymmetry parameter q follows, as a function of the strength of decoherence, trajectories in the complex plane that reveal detailed information on the underlying decoherence process. Dissipation and unitary dephasing(More)