About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Discovery and Design of Emerging Materials
|
Presentation Title |
Electronic Excitations and Ultrafast Dynamics: Pushing Towards Materials Engineering and Design |
Author(s) |
Andre Schleife |
On-Site Speaker (Planned) |
Andre Schleife |
Abstract Scope |
Excited electronic states and their dynamics underlie how we use and probe matter. Recent experimental advances allow doing so with unprecedented accuracy and time resolution, however, interpretation relies on theoretical insight e.g. from first-principles theoretical-spectroscopy. In this talk, I will illustrate recent examples for how many-body perturbation theory and time-dependent density functional theory successfully lead to deep understanding of light absorption of organo-metal halides and enhancement of defect diffusion by hot electrons due to particle radiation. While these first-principles techniques allow for predictive accuracy and excellent agreement with experiment, they rely on approximations, and I will illustrate our recent efforts of developing better understanding of dielectric screening physics. I will also describe how we bridge time scales from ultrafast electron dynamics to atomic diffusion. Finally, I will describe how incorporating online databases into computational research can side-step the problem of high computational cost to facilitate electronic materials design. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |