Alexandre TKATCHENKO

Alexandre Tkatchenko is a Full Professor of Theoretical Condensed Matter Physics at the University of Luxembourg, leading the Department of Physics and Materials Science and the Theoretical Chemical Physics group. His work integrates quantum mechanics, statistical mechanics, and machine learning to model complex materials, with over 150 peer-reviewed articles (h-index 58). He has held roles including Alexander von Humboldt Fellow at the Max Planck Institute (2008–2016) and has secured five ERC grants, including Advanced and Proof of Concept awards.

Education: Bachelor in Computer Science and PhD in Physical Chemistry from Universidad Autónoma Metropolitana, Mexico City.

Research focuses on quantum mechanical methods for molecular interactions, machine learning force fields, and computational tools like FHI-aims and libMBD. Key contributions include non-covalent interaction modeling, van der Waals forces, and AI-driven drug design. Awards include the 2020 Dirac Medal and APS Fellowship (2019).

Grants include ERC Starting (2011), Consolidator (2017), and Advanced (2022) grants. His labs develop software for electronic structure calculations and explore materials for energy and drug discovery. Recent work addresses lithium diffusion in solid electrolytes and AI explainability in ADMET modeling.