November 14
@
1:00 PM
–
2:00 PM
UW-Madison Department of Materials Science and Engineering welcomes this week’s seminar speaker, Assistant Professor André Schleife. The seminar on “Simulations of excited electronic states in materials across time and length scales” will be on Thursday, Nov. 14 in MS&E 265 from 1 p.m. to 2 p.m.
Abstract
Developing accurate models of material responses to intense radiation is crucial for creating radiation-resistant materials and precise materials manipulation at the atomic level, including in the excited electronic state. These models must account for rapid quantum interactions immediately post-irradiation, linking initial excited states to longer-term effects. My group’s work on describing such processes from first principles, with a particular focus on graphene, demonstrates that lattice temperature can significantly increase secondary electron emission compared to electronic heat. Our research points to very short emission pulses, offering tight temporal probing capabilities, and we explicitly simulate helium ion microscopy data. Additionally, we are generalizing our approach towards cost-effective computational modeling of electronic stopping as ions travel through materials. With little loss of accuracy, we train a machine learning model on high-fidelity quantum mechanical simulation data of electronic stopping. With this approach we aim for multi-scale ion beam modification modeling and show that the million-fold reduced computational cost allows for first-principles Bragg peak simulations. Finally, we explore simulations of ground and excited electronic states on currently available quantum computing hardware and characterize the influence of noise.
Bio
André Schleife is a Blue Waters Associate Professor in Materials Science and Engineering at the University of Illinois at Urbana-Champaign. He obtained his Diploma and Ph.D. at Friedrich-Schiller-University in Jena. He then was a Postdoctoral Researcher at Lawrence Livermore National Laboratory before starting at Illinois in 2013. He received the NSF CAREER award, the ONR YIP award, and was an ACS PRF doctoral new investigator. André actively organizes national and international schools, workshops, and tutorials to advance the community around cutting-edge first-principles simulations of materials. He is co-chair of the Gordon Research Conference on “Computational Materials Science”, Vice Chair of the Division of Computational Physics of the American Physical Society, and the co-lead of the Quantum Thrust of the IBM Illinois Discovery Accelerator.