Mercator Fellow Prof. Dr. André Schleife
Department of Materials Science and Engineering
University of Illinois at Urbana-Champaign
1304 W. Green St.
Urbana, IL 61801
Curriculum Vitae: PDF
Mercator Fellow Andre Schleife’s goal is twofold:
First, using and implementing recent theoretical developments, such as the exact factorization approach, into the massively parallel and broadly applicable first-principles codes Qbox/Qb@ll. The idea will be to explore non-adiabatic electron-ion dynamics for systems of tens to hundreds of atoms. This will make use of the existing implementation of real-time time-dependent density functional theory in this code, partly pioneered by Schleife, and the excellent parallelism of these codes. We aim to use this code to understand time dynamics of electron emission after ion impact and quantify (e.g. minimum and maximum) of secondary electrons. Furthermore, we aim to simulate emission of target ions and their charge state after impact and clarify underlying mechanisms, e.g. Coulomb explosion.
Second, we aim to connect to the excellent experimental activities in the CRC: We envision that this will allow to connect simulations of creating excited electronic states through interaction with electromagnetic radiation and simulations of hot-electron and hot-hole relaxation through electron-electron and electron-ion interaction to experiments. We also envision to benefit from the theoretical capabilities of the CRC, e.g. to validate results from different local simulation codes with the Qb@ll code and to compare local, atomic basis sets with the plane-wave basis. This will provide insights into how to balance between accuracy and computational cost and how to improve parallelization of Ehrenfest dynamics simulations.