Abstract

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 chemical bonds, we use symmetrized force-based machine learning techniques that allow to achieve the “gold standard” quantum chemical accuracy in the description of potential-energy surfaces of small and mid-sized molecules. For non-covalent interactions, we have developed coarse grained quantum-mechanical models for interatomic potentials based on coupled harmonic oscillators. The accuracy, efficiency, and insight that can be obtained from both approaches will be demonstrated. 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 we make connections to experiments throughout the talk.

BIO : Alexandre Tkatchenko is a Professor of Theoretical Chemical Physicsat the University of Luxembourg. He obtained his bachelor degree in Computer Science and a Ph.D. in Physical Chemistry at the Universidad Autonoma Metropolitana in Mexico City. In 2008−2010, he was an Alexander von Humboldt Fellow at the Fritz Haber Institute (FHI) of the Max Planck Society in Berlin. Between 2011 and 2016, he led an independent research group at FHI . Tkatchenko has given more than 100 invited talks plus 80 seminars and colloquia worldwide, published more than 100 articles in peer-reviewed academic journals, and serves on the editorial board of Science Advances—an open-access journal in the Science family. He has received a number of awards, including the Gerhard Ertl Young Investigator Award of the German Physical Society in 2011, and two leading grants from the European Research Council: a Starting Grant in 2011 and a Consolidator Grant in 2016.