Structural and thermal evolution of the eastern Aar Massif: insights from structural field work and Raman thermometry.

The thermo-kinematic evolution of the eastern Aar Massif, Swiss Alps, was investigated using peak temperature data estimated from Raman spectroscopy of carbonaceous material and detailed field analyses. New and compiled temperature-time constraints along the deformed and exhumed basement-cover contact allow us to (i) establish the timing of metamorphism and deformation, (ii) track long-term horizontal and vertical orogenic movements and (iii) assess the influence of temperature and structural inheritance on the kinematic evolution. We present a new shear zone map, structural cross sections and a step-wise retrodeformation.

Calculation of nonadiabatic couplings with restricted open-shell Kohn-Sham density-functional theory.

This paper generalizes the recently proposed approaches for calculating the derivative couplings between adiabatic states in density-functional theory (DFT) based on a Slater transition-state density to transitions such as singlet-singlet excitations, where a single-determinant ansatz is insufficient. The proposed approach is based on restricted open-shell Frank et al. [J.