Division/Committee: [COMP: Division of Computers in Chemistry] [PHYS: Division of Physical Chemistry]

Electronic structure methods are more and more commonly being employed to examine the dynamics and response of the electronic system to external perturbations. For example, electronic structure techniques are used to calculate explicit experimental spectra using either linear-response techniques in the frequency domain or through direct time-dependent propagation under the influence of an external electric field. Real- time methods are further used to probe ultra-fast electronic processes directly, such as in the context of charge migration, electron relaxation, or charge- and spin-transport dynamics. To tackle these problems, methods ranging from highly efficient tight-binding DFT techniques all the way to highly correlated methods have been developed. Furthermore, the inclusion of spin-orbit coupling or a spin-generalized framework also becomes fundamental when tackling x-ray spectroscopy or many spin-dependent dynamical properties. This symposium aims to bring together scientists working at the forefront of the algorithmic development, software development, and application of electronic structure methods for real-time, frequency-dependent, and spectroscopic properties. The symposium will cover applications ranging from attosecond scale dynamics in small molecules to extended material systems.

Daniel Nascimento

Appearances