Highlight Seminar

TYC Highlight Seminar: Alexandre Tkatchenko

Covalent and Non-Covalent Interactions in Molecular Systems

Tuesday 4th February 2020
Time: 5:00pm
Venue: Queen Mary University of London, GO Jones, Room 610, Mile End Campus
Contact: Colin Rainey
Tel: 0207 8827861

'Covalent and Non-Covalent Interactions in Molecular Systems'

This talk will concern the development of efficient, yet potentially very accurate, models to describe covalent and non-covalent (van der Waals) interactions in molecular systems. For local chemical interactions, we have developed symmetrized force-based machine learning techniques that allow to achieve the "gold standard" quantum-chemical accuracy in the description of potential-energy surfaces of mid-sized molecules [1,2]. For non-covalent interactions, we have developed coarse-grained quantum-mechanical models for interatomic potentials based on coupled harmonic oscillators [3,4]. The accuracy, efficiency, and insight that can be obtained from both approaches will be demonstrated and future directions for integrating these models into next-generation quantum force fields for complex molecular systems will be discussed. All our developments are firmly motivated by challenging experimental observations, and I make connections to experiments throughout the talk.

 

[1] S. Chmiela, A. Tkatchenko, H.E. Sauceda, I. Poltavsky, K.T. Schütt, and K.-R. Müller, Science Adv. 3, 1603015 (2017).

[2] S. Chmiela, H. E. Sauceda, K. R. Mueller, and A. Tkatchenko, Nature Commun. 9, 3887 (2018).

[3] J. Hermann, R. A. DiStasio Jr., and A. Tkatchenko, Chem. Rev. 117,4714 (2017).

 [4] M. Stoehr, T. Van Voorhis, and A. Tkatchenko, Chem. Soc. Rev. 48,4118 (2019).

  

Bio:

Alexandre Tkatchenko is a Professor of Theoretical Chemical Physics at the University of Luxembourg and Visiting Professor at the Berlin Big Data Center. He obtained his bachelor degree in Computer Science and a Ph.D. in Physical Chemistry at the Universidad Autonoma Metropolitana in Mexico City. Between 2008 and 2010, he was an Alexander von Humboldt Fellow at the Fritz Haber Institute of the Max Planck Society in Berlin.

Between 2011 and 2016, he led an independent research group at the same institute. Tkatchenko has given more than 230 invited talks, seminars and colloquia worldwide, published more than 150 articles in peer-reviewed academic journals (h-index=57), and serves on editorial boards of two society journals: Physical Review Letters (APS) and Science Advances (AAAS). He received a number of awards, including elected Fellow of the American Physical Society, the Gerhard Ertl Young Investigator Award of the German Physical Society, and two flagship grants from the European Research Council: a Starting Grant in 2011 and a Consolidator Grant in 2017. His group pushes the boundaries of quantum mechanics, statistical mechanics, and machine learning to develop efficient methods to enable accurate modeling and obtain new insights into complex materials.

  • Professor Alexandre Tkatchenk.jpg
    Alexandre Tkatchenko
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