eVerINT

Abstract

The eVerINT project meets the challenge of simulating mechanical and electronic properties of inorganic nanotubes and nanoparticles. In doing so, it intends to strongly contribute to the field of computational nanotechnology, and support the development of applications related to the field of electronic structure and tribology computation on complex nanostructured materials. These targets aim at designing and realizing novel nanostructures with interesting electronic properties, which can find application as photovoltaic and/or energy storage devices or as coatings or additives as a new generation of solid lubricants. Indeed, the outstanding lubrication properties and extremely long life times of these new materials indicate inorganic nanostructures as a new and promising class of material. In the simulation strategy, the project is going to interrogate the electronic and mechanical response of chemical systems like TiO2, MoS2 or WS2, on system dimensions ranging from few hundred to order of 105 atoms, for a level of theory based on DFT.
The highly scalable CPMD, CP2K and CP- DFTB codes are used in connection with advanced molecular dynamics simulation schemes to elucidate atomistic details of critical process of material deformation. The implementation of the codes fully benefits from the use of aggregate memories, needed for the treatment of large systems with first-principles techniques, with a performance speed-up. Additionally, the use of DFTB drivers will empower the project to simulate systems of millions of atoms.
The eVerINT project is presented in the framework of the collaboration between the Max-Planck-Institute for the Chemical Physics of Solids Dresden, Germany, Technische UniversitÀt, Dresden and the CNR Institute for Molecular Sciences and Technologies Perugia, Italy