Talk Title: Atomistic Multiscale Modelling of Defects in Halide Perovskites

Shuxia Tao is Assistant Professor of Computational Materials Physics at department of Applied Physics, TU/e. She uses computer simulations to understand how electrons and ions interact with each other and how such interactions determine the formation, function and degradation of materials. To do so, her group focuses on the development of electronic structure methods and reactive molecular dynamics enhanced by machine learning and her current main focus is on simulating the light-matter interactions in novel semiconductors and their materials chemistry and growth for harvesting solar energy.  Her contribution to science has been recognized by several personal grant/prize: CSER (computational science for Energy research) tenure track (2016), NWO start-up (2019), NWO VIDI (2022). She has in total authored more than 80 publications in the area of computational materials design for optoelectronic materials. Shuxia enjoys a broad collaboration network (> 20 active collaborations, > 30 joint publications in the past 5 years as independent PI) in the field of theoretical chemistry and perovskite optoelectronics and she holds membership of several key academic and service committees (Member of department council, study program committee at TU/e, grant reviewer for NWO, NCN, NSF). She has been invited to lecture more than 30 times at (inter)national institutes and conferences and is also actively involved in the organization of key conferences and symposia in the field (SPIE, MRS, National Annual Physics and Chemistry conferences). She holds editorial roles at journals of Scientific Reports, Nanoenergy Advances.