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.