Correlations and defects in graphene and related materials: Charge and heat transport

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The project GRANSPORT aims at developing a global and comprehensive portfolio of realistic modelling tools for studying transport in materials of relevance for technology innovation in the Graphene Flagship. Within the Joint Transnational Call 2017 Graphene, GRANSPORT will provide a platform for merging analytical and computational approaches to investigate transport properties of complex forms of graphene and related 2D materials (GRM), including their hybrid structures. The consortium consists of renowned groups that all are very active and experienced in the fields of analytical theory, first-principles calculations, multiscale methods, and experimental studies of graphene and GRM. GRANSPORT will establish a parallel complementary task force and action to support the existing Flagship activities. The key research objectives of the project are as follows: (i) to develop an effective description of graphene and GRM structures, including tight-binding modelling (Kwant) enhanced by Quantum Monte-Carlo and DMRG machinery, hydrodynamic and kinetic-equation description of GRM with machine learning component; (ii) to study, both theoretically and experimentally, charge and heat transport, correlations, as well as far-from-equilibrium kinetics; (iii) to investigate the interplay of elastic and transport properties of GRM, applying multiscale modelling to achieve high predictability of theoretical description in detailed comparison with experiment; (iv) to bring together theory and experimental efforts in order to design and investigate novel devices based on GRM heterostructures and superconductors; (v) to work out interfaces between nano- and mesoscale computational approaches, including experimental characterization, microscopic validation and parameterization of large-scale models and establishing the library of defects and impurities in GRM. By exploring the charge and heat transport from nano- to mesoscale, GRANSPORT will enable conceptually new approach to complex structures to exploit the potential of 2D materials for electronic, plasmonic, photonic, and quantum communication applications. Networking European leaders in advanced quantum simulations and analytical theory by GRANSPORT will be highly beneficial for the priority science and technology goals of the Flagship.