Linearized augmented planewaves combined with local-orbitals (LAPW + lo) are arguably the most precise basis set to represent Kohn–Sham states. When employed within real-time time-dependent density functional theory ...

The growth as well as vacuum ultraviolet (VUV) radiation-induced degradation of sodium chloride (NaCl) on Ag(111) is investigated by ultraviolet and x-ray photoelectron spectroscopy. In line with previous scanning tunneling ...

We devise a mixing algorithm for full-potential (FP) all-electron calculations in the linearized augmented planewave (LAPW) method. Pulay’s direct inversion in the iterative subspace is complemented with the Kerker ...

We investigate the rotation of the polarization of a light ray propagating in the gravitational field of a circularly polarized laser beam. The rotation consists of a reciprocal part due to gravitational optical activity, ...

The energy level alignment at organic/inorganic (o/i) semiconductor interfaces is crucial for any light-emitting or -harvesting functionality. Essential is the access to both occupied and unoccupied electronic states ...

Efficient all-optical switching is a challenging task as photons are bosons and cannot immediately interact with each other. Consequently, one has to resort to nonlinear optical interactions, with the Kerr gate being the ...

While the basal plane of graphene is inert, defects in it are centers of chemical activity. An attractive application of such defects is towards controlled functionalization of graphene with foreign molecules. However, the ...

Understanding the excitonic nature of excited states in two-dimensional (2D) transition-metal dichalcogenides (TMDCs) is of key importance to make use of their optical and charge transport properties in optoelectronic ...

The ultraviolet resonance Raman spectra of the adenine-containing enzymatic redox cofactors nicotinamide adenine dinucleotide and flavin adenine dinucleotide in aqueous solution of physiological concentration are compared ...

Doping the electron-transport polymer poly{[N,N′-bis(2-octyldodecyl)naphthalene-1,4,5,8-bis(dicarboximide)-2,6-diyl]-alt-5,5′-(2,2′-bithiophene)} [P(NDI2OD-T2)] with the bulky, strongly reducing metallocene 1,2,3,4,1′,2′ ...