HPC-Multiscale Modelling

This pole aims at sharing computational techniques, skills and tools in order to develop new materials and predict their final properties.

It also aims at improving the modelling techniques and computer codes to account for most of the chemistry and physics of structured matter.

The pole uses the university resources such as the Technological Platform of Intensive Calculation, where high performance simulations and modelling are realized. High performance computing combines the computing power of a large number of processors, memory and storage devices in HPC clusters to solve problems that are too large for a single computer.

Representative:
Yoann OLIVIER yoann.olivier@unamur.be +32 (0) 81 724534

Non-permanent members representative:
Charlotte BOUQUIAUX charlotte.bouquiaux@student.unamur.be

Especially, the research with the HPC pole focuses on several topics:

1. Modeling of optoelectronic and structural properties of two-dimensional materials such as graphene and transition metal dichalcogenide. In particular, we have shown strong expertise in modelling:

• Impact of chemical doping, defects,grain boundaries and stacking.
• Growth mechanism.

Contact person: Prof. Luc Henrard.

Development and application of computational methods to functional molecular and polymeric materials to devise structure-property relationship. This topic involves the investigation of:

• The linear and non-linear optical properties (Contact persons: Prof. Benoît Champagne, Prof. Vincent Liégeois, Prof. Yoann Olivier, Prof. Eric Perpète) for optoelectronic applications (Organic Light-Emitting Diodes, Organic Field-Effect Transistors, Organic Solar Cells).
• The supramolecular organization of crystalline and amorphous molecular and polymeric materials (Contact persons: Prof. Benoît Champagne and Prof. Yoann Olivier).
• The charge and excitation transport properties for optoelectronic applications (Contact person: Prof. Yoann Olivier).
• The vibrational properties (Contact persons: Prof. Benoît Champagne, Prof. Vincent Liégeois).
• The magnetic properties for spintronic applications (Contact person: Prof. Yoann Olivier) and to rationalize Nuclear Magnetic Resonance spectra (Contact persons: Prof. Benoît Champagne, Prof. Vincent Liégeois).
• The reactivity (Contact persons: Prof. Benoît Champagne, Prof. Vincent Liégeois).
• The chirality (Contact persons: Prof. Benoît Champagne, Prof. Vincent Liégeois).

3. Modeling of biomolecules for nanotechnology (design of new biomaterials), agriculture (bioinsecticides) and (bio)medical (anticancer research) applications. It consists in the study of:

• Protein-protein interactions
• Protein-ligand interactions

in solution or in a lipidic environment.

Contact persons: Prof. Benoît Champagne, Prof. Laurence Leherte, Prof. Eric Perpète.

4. Modeling of plasmons responses in two-dimensional materials, systems of metal nanoparticles and semi-conducting nanocrystals . We more particularly focus on

• Optical properties and electron energy loss spectroscopy (DDEELS Code)
• Surface enhanced Raman Spectroscopy

Contact person: Prof. Luc Henrard.

5. Development of genetic and machine learning algorithms to solve optimization problems in physics and materials sciences.

Contact person: Prof. Alexandre Mayer.

These different topics in the HPC pole are investigated using large range of computational techniques such as:

• First-principles techniques allowing for an atomistic description of the materials of interest (e. quantum chemical methods and molecular dynamics).
• Second-principles techniques allowing for large scale (> 10000 atoms) characterization of materials optoelectronic at a affordable computational cost.
• Genetic and machine learning algorithms.

Highlighted publications

• "Second harmonic generation responses of ion pairs forming dimeric aggregates", Nascimento Ramos, T., Castet, F. & Champagne, B., 26 mars 2021, Journal of physical chemistry B. 125, 13, p. 3386-3397
• "Negative Singlet-Triplet Excitation Energy Gap in Triangle-Shaped Molecular Emitters for Efficient Triplet Harvesting", Sanz-Rodrigo, J., Ricci, G., Olivier, Y. & Sancho-García, J. C., 21 janv. 2021, Journal of physical chemistry A. 125, 2, p. 513-522 10 p.
• "Multiresolution non-covalent interaction analysis for ligand-protein promolecular electron density distributions", Leherte, L., 2021, Theoretical Chemistry Accounts. 140, 1, 13 p., 9.

Higlighted videos

Pole Members