This was exploited by Luber to extract local dipole moments from KS-DFT-based molecular dynamics simulations, which enables the calculation of condensed-phase vibrational spectra and provides an alternative to commonly used partitioning schemes, typically using maximally localized Wannier orbitals . Later on, this idea was transferred to the context of real-time time-dependent DFT, where it can be used, e.g., for simulations of UV-Vis absorption spectra . Pauls, Schnieders, and Dronskowski have presented a strategy to analyze local electronic-structure features from periodic-boundary-condition calculations in terms of embedded localized molecular orbitals. After a projection of the periodic electronic structure onto a local Slater-type atomic orbital basis, a subsequent partitioning into, e.g., an embedded unit cell and its crystal environment, and a transformation into a real-space density matrix, a potential-reconstruction technique is used to obtain the so-called reconstructed localized molecular orbitals .