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ERC Advanced Grant on Quantum Materials for Prof. Alexandre Tkatchenko

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Published on Tuesday, 26 April 2022

Professor Alexandre Tkatchenko, head of the Department of Physics and Materials Science and professor of theoretical chemical physics at the University of Luxembourg, has been awarded an Advanced Grant (AdG), the most prestigious single-investigator award offered by the European Research Council (ERC). The project is related to the broader field of Quantum Materials in physics, chemistry, and biology, which present puzzling and useful properties that can only be explained through quantum mechanics.

Prof. Tkatchenko’s grant amounts to 2.5 million euros of funding over five years for his multidisciplinary research project entitled “Field-Theory Approach to Molecular Interactions” (FITMOL), which spans the fields of quantum mechanics, machine learning, complex materials, and high-performance computing (HPC). The FITMOL project aims to deliver a paradigm shift in our ability to accurately model and understand intra-/inter-molecular interactions in intricate and large molecular systems, of direct relevance for chemical and biomedical applications. The project will have a direct impact on research from single molecules to realistic biomolecular complexes, covering a wide range of functional biological systems (e.g. solvated protein/protein and enzyme/DNA complexes).

Over the past decade, Prof. Tkatchenko and his research team have created predictive methods and novel conceptual tools based on quantum and statistical mechanics for enabling and understanding simulations of complex molecules and materials with thousands of atoms. “We have achieved this by developing advanced quantum-mechanical methods and novel machine learning approaches used by thousands of researchers worldwide” explains Prof. Tkatchenko. “It is my vision that revealing functional mechanisms of (bio)molecules with millions of atoms will require a conceptually new level of methods for modelling molecular interactions based on (quantum) field theory. Achieving this goal will be the main breakthrough of the FITMOL project.”

“Prof. Tkatchenko's project is highly ambitious”, said Prof. Jean-Marc Schlenker, Dean of the Faculty of Science, Technology and Medicine. “By modelling the dynamics of large molecular complexes directly at the level of the quantum field theory - a feat made possible only by the massive computational power available today - it promises to bring forth progress both in our fundamental understanding of molecular interactions, and in applications such as drug discovery, where molecular dynamics plays a key role. This ERC grant, the 11th obtained by members of the Faculty of Science, Technology and Medicine, underlines once more the central role played by the Faculty in high-visibility research within Luxembourg.”

“The ERC Advanced grant is yet another international recognition of Prof. Tkatchenko's excellence in research and a further testimony of the strong positioning of our University in quantum research and technology”, said Prof. Jens Kreisel, Vice-Rector for Research. “In addition to running projects in Quantum Science, Quantum computing and Quantum Communication, this ERC grant holds the promise of fundamental understanding in biological systems. The project requires substantial high-performance computational (HPC) resources, which will be provided through the University’s HPC infrastructure and Luxembourg’s new supercomputer MeluXina.”

Luxembourg: a fertile ground for excellent interdisciplinary research with impact

Since Prof. Tkatchenko’s arrival in Luxembourg in 2015, his team has attracted more than 10 million EUR in competitive funding from the Luxembourg National Research Fund, the European Commission, and the University of Luxembourg’s Institute for Advanced Studies, as well as collaborative projects with industrial partners, such as Google and Janssen Pharmaceuticals.

A strong network of international experts, as well as close collaborations with scientists at the Luxembourg Centre for Systems Biomedicine, the Luxembourg Institute of Science and Technology (LIST), and other national institutions, will be leveraged for the successful implementation of the multidisciplinary FITMOL project and the envisioned applications to predict novel functionalities in nanoscale materials and biological systems.

In total, the ERC awarded funding of 624 million euros to 253 leading researchers in 21 European countries. Their work is set to provide new insights into many subjects, such as using mathematics to find better ways to use antibiotics and chemotherapy, how to protect the biodiversity of islands, exploring the Cosmic Dawn, and understanding how language sounds change over time. ERC Advanced Grants are designed to support excellent scientists and scholars in any field at the career stage when they are already established research leaders, with a recognised track record of research achievements.

This is the fourth ERC Advanced Grant to be awarded to the University of Luxembourg and represents the fourth flagship grant awarded to Prof. Tkatchenko by the European Research Council. His outstanding contributions to pushing the state of the art in molecular modelling were previously recognised when he was awarded a Starting Grant in 2011, a Consolidator Grant in 2017, and a Proof-of-Concept Grant in 2020. In total, researchers of the University of Luxembourg have been awarded 19 ERC grants.

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