# Archiv 2017

_{2}, and show that its success is the result of error compensation between semi-local and non-local exchange, resulting in a proper derivative discontinuity (reproduction of the band gap) and a total energy which is a linear function of the fractional occupation numbers (removing most of the electron self-interaction). As it is well known, however, HSE06 does not work equally well for all materials. On the example of Ga

_{2}O

_{3}, I will show that tuning both the mixing and the screening parameter of HSE for the given material allows to ensure the same error compensation. Unless the electronic screening is strongly direction- or orbital-dependent (as in ZnO), the optimized HSE hybrid is nearly self-interaction free and provides a band structure on par with GW. Since the total energy can also be calculated, the real equilibrium structure of a defect can be found and the levels are in good agreement with experimental observations. [mehr]

_{2}, it has been found that the spin randomization is characteristically faster than the time scales for inter- and intra-valley scatterings. In this talk, I present our recent study of the ultrafast non-collinear spin dynamics of the electron in a valley of monolayer MoS2 by using real-time propagation time-dependent density functional theory. We found that the spin precession is sharply selectively coupled only with the particular optical phonon that lifts the in-plane mirror symmetry. We suggest that the observed spin randomization can be attributed to this spin-phonon interaction. Further, our results imply that flipping of spins in a spin-orbit-coupled system can be achieved by the control over phonons. In a later part of the talk, I would also describe the feature of the computational package we have developed and have used for the spin-phonon dynamics, which is based on the plane-wave basis set and various types of pseudopotentials. [mehr]

*g*" is generically the lowest order symmetry-allowed direct coupling of an IR-active phonon coordinate

_{2}n_{el }x^{2}_{IR}*x*to the electronic density

_{IR}*n*in systems with inversion symmetry. In this talk I will present model evidence for light-enhanced electron-phonon coupling and light-induced effective attraction between electrons based on nonlinear electron-phonon coupling [3], the latter of which was already discussed in a similar context in [4]. [1] M. Mitrano et al., Nature 530, 461 (2016) [2] E. Pomarico et al., Phys. Rev. B 95, 024304 (2017) [3] M. A. Sentef, arXiv: 1702.00952 [4] D. M. Kennes et al., Nature Physics (2017) , doi:10.1038/nphys4024, arXiv:1609.03802 [mehr]

_{el}