Journey through our research group activities
We develop advanced quantum-mechanical and machine learning methods and apply them to achieve increasingly reliable description of a wide range of realistic materials, such as biomolecules, nanostructures, disordered solids, and organic/inorganic interfaces.
Research objectives
Overview
- Development of highly accurate and efficient methods for the inclusion of dispersion interactions in first-principles calculations of the properties of molecules and materials.
- Development of machine learning force fields for the accurate and cost-efficient prediction of energies, forces, and structures of molecules and materials, enabling even the study of larger and more complex systems that cannot be assessed by conventional first-principles molecular dynamics methods.
- Methodologies for the accurate and reliable crystal structure prediction of molecular crystal polymorphs.
- Computer-aided molecular design with broad implications for drug discovery and materials science.
- Quantum field theory for (inter-/intra-) molecular interactions.
- Development of quantum methods for large systems and applications to study complex phenomena in physics, chemistry and biology.
- Application of quantum chemistry methods to cosmological problems.
Research projects
Collaborations
- Prof. Hans-Joachim Freund Fritz-Haber-Institut der MPG, Germany
- Prof. Stefan Tautz PGI-3, Jülich Forschungszentrum, Germany
- Prof. Leo Gross IBM Zürich, Switzerland
- Prof. Richard Berndt Universität Kiel, Germany
- Prof. Karsten Reuter Technische Universität Münich, Germany
- Prof. Klaus-Robert Müller Technische Universität Berlin, Germany
- Prof. Karin Jacobs Universität des Saarlandes, Germany
- Prof. Leeor Kronik Weizmann Institute, Israel
- Prof. Dario Alfe University College London, UK
- Prof. Angelos Michaelides University College London, UK
- Prof. Fred Manby University of Bristol, UK
- Prof. Kwang Soo Kim UNIST, Korea
- Prof. Anatole von Lilienfeld University of Basel, Switzerland
- Prof. Noa Marom Carnegie Mellon University, USA
- Prof. Roberto Car Princeton University, USA
- Prof. Alan Aspuru-Guzik University of Toronto, Canada
- Prof. Sameer Varma University of Southern Florida, USA
- Prof. Ignacio Franco University of Rochester, USA
- Prof. Robert A. DiStasio Jr. Cornell University, USA
- Dr. Matteo Gori, Aix-Marseille University, France
- Prof. Marco Pettini, Aix-Marseille University, France
- Dr. Philip Kurian, Howard University, USA