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We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT + U ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating and metallic syst ...
The fundamental concept of light–matter interaction is routinely realized by coupling the quantized electric field in a cavity to the dipole moment of a real or an artificial atom. A recent proposal1,2, motivated by the prospect of overcoming the decoherin ...
In condensed matter systems, the atoms, electrons or spins can sometimes arrange themselves in ways that result in unexpected properties but that cannot be detected by conventional experimental probes. Several historical and contemporary examples of such h ...
Investigating molecular excitations with femtosecond time resolution is of pivotal importance to understand the out-of-equilibrium processes taking place in molecular systems upon light absorption. The photochemistry of solvated species is heavily determin ...
Formamide, a simple model bio-molecule (HCONH2), is irradiated with high intensity, ultrashort pulses from an x-ray free electron laser. Ionic fragments resulting from photoionization and subsequent decay processes are recorded, as well as the electronic s ...
The Swiss shell pioneer Heinz Isler (1926–2009) fundamentally challenged established shell design methods by introducing original methods of form finding based on gravity. He realised elegant and pure shell forms in reinforced concrete, incarnating the per ...
The hemocyanin protein binds and transports molecular oxygen via two copper atoms at its core. The singlet state of the Cu2O2 core is thought to be stabilised by a superexchange pathway, but detailed in situ computational analysis is complicated by the mul ...
The possibility to manipulate spin textures is of central importance for their utilisation in functional materials. Here it will be shown how the resulting changes in the spin texture of the electronic structure can directly be imaged by spin- and angle-re ...
We present the first experimental determination of the intra-atomic exchange energy between the inner 4f and the outer 6s5d shells in rare-earth elements. Inelastic electron tunneling spectroscopy on individual rare-earth atoms adsorbed on metal-supported ...
We present a combined experimental and theoretical study of the surface vibrational modes of the topological insulator Bi2Se3 with particular emphasis on the low-energy region below 10 meV that has been difficult to resolve experimentally. By applying inel ...