4 papers
Current density functional framework for spin-orbit coupling: Extension to periodic systems
Yannick J. Franzke, Christof Holzer
Spin-orbit coupling induces a current density in the ground state, which consequently requires a generalization for meta-generalized gradient approximations. That is, the exchange-…
Polarization-dependent effects in vibrational absorption spectra of 2D finite-size adsorbate islands on dielectric substrates
Benedikt Zerulla, Marjan Krstić, Shuang Chen +9
In the last years, Infrared Reflection-Absorption Spectroscopy (IRRAS) became a standard technique to study vibrational excitations of molecules. These investigations are strongly…
A digital twin for a chiral sensing platform
Markus Nyman, Xavier Garcia-Santiago, Marjan Krstić +7
Nanophotonic concepts can improve many measurement techniques by enhancing and tailoring the light-matter interaction. However, the optical response of devices that implement such…
A Multi-Scale Approach to Simulate the Nonlinear Optical Response of Molecular Nanomaterials
Benedikt Zerulla, Dominik Beutel, Christof Holzer +3
Nonlinear optics is essential for many recent photonic technologies. Here, we introduce a novel multi-scale approach to simulate the nonlinear optical response of molecular nanomat…