Over the last decade, “in silico experiments” have become a full-fledged branch of scientific research, shoulder to shoulder with theory and experiment. In addition to the purely scientific challenge to describe (and predict) the behavior of materials as realistic as possible by means of computational techniques, there is also a rising economic aspect. Namely, it has been demonstrated that materials modelling is a key ingredient in enhancing efficiency and innovation in modern technology. This is fully recognized by the European Commission, repeatedly outlining the value and potential of materials modelling for industrial research and innovation, competitiveness, and profitability. With the advent of Graphene and Quantum Flagships funded by the EC, where the focus is on industrial applications, the need for materials modeling has become even stronger due to the complex nature of materials involved and the broadly-arching length scales at which envisaged devices will perform.

The recent rise of high-throughput techniques for the development of materials has further increased the impact of modeling. The current supercomputer infrastructure allows one to “scan” large classes of materials for desired properties and particular applications, which greatly reduces the number of experimental materials to be tested compared to the previous (costly) trial-and-error approach. With the development of “big data”, machine learning and artificial intelligence, data driven materials modelling is expected to play an ever-increasing role in the years to come.


NANOlab Center of Excellence – University of Antwerp

Department of Materials Engineering – KULeuven

Modeling Simulation and Physics – MSP – imec

DyNaMat – Ghent University

Laboratory for Semiconductor Physics – KULeuven

ETSF – UCLouvain

Theoretical Materials Physics – University of Liège

Adri van Duin lab – Penn State University, USA

Department of Physics – Shahid Rajaee University, Iran

Computational and Experimental NanoTechnology Group – Izmir Institute of Technology, Turkey

Grupo de Teoria da Materia Condensada – Federal University of Ceará , Brazil

SuperNanoLab – University of Camerino, Italy

Grémi – Groupe de Recherches sur l’Energétique des Milieux Ionisés – Université d’Orléans, France

Our mission

Our consortium aims to build further on its long-fostered collaboration, experience, and the accumulated expertise, to extend its computational capabilities to larger lengths and longer time scales (multiscale modeling), and to high-throughput simulations for many physical properties of interest, for example mechanical, magnetic, superconducting, and/or opto-electronic ones, to name a few. Another important future direction is on the description of water and ion flow and filtration, as well as charge transfer, through ultrathin membranes or along layered material ‘channels’ – requiring an extensive set of methods, from continuum hydrodynamics to nanoscale models of water and ion/surface interactions.

Under the title “Computational modeling of materials: from atomistic properties to emergent functionalities”, our consortium is summoned around following general aims:

To promote interdisciplinary computational material research, bringing together groups from physics, chemistry and materials science, and providing them with a platform to share and upgrade their expertise in order to arrive at integrated, advanced, predictive, and efficient description of opto-electronic, thermodynamic and structural properties of materials of interest.

To develop new techniques and implement them in computer software that can be subsequently used in either academic or industrial environment.


Recent and upcoming visits and seminar series

Prof. Ícaro Rodrigues Lavor, from UFC-Brazil (Feb. 17 – March 15): Zitterbewegung in 2D materials and van-der-Waals heterostructures

Prof. Cem Sevik, from Eskisehir University, Turkiye (May 10 – June 30th): Course on computational characterization of materials for energy harvesting and optoelectronic applications

Prof. Francois Peeters, from UAntwerp, at UFC-Brazil (June 20 – June 23): Excitonic superfluidity and supersolidity in bilayer heterostructures

Prof. Hasan Sahin, from the Izmir Institute of Technology, Turkiye (July 2 – 17th): Course on advanced computing on low-dimensional structures

Prof. Engin Durgun, from National Nanotechnology Research Center, Bilkent University, Turkiye (July 16 – 29th): Quantum transport properties of Janus materials

Prof. Milorad Milosevic, from UAntwerp, at UFC-Brazil (August 22 – 26): Superconductivity and magnetism in vdW heterostructures


Prof. Dr. Milorad Milošević

NANOlab Center of Excellence | Department of Physics | Faculty of Science | University of Antwerp

Address CGB-U216 | Groenenborgerlaan 171 | 2020 Antwerp | Belgium
Tel | Email  +32-3-265 3662 |