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

GRANSPORT项目旨在开发一个全球性的、全面的现实建模工具组合，用于研究与石墨烯旗舰技术创新相关的材料运输。在2017石墨烯联合跨国电话会议中，GRANSPORT将提供一个平台，用于合并分析和计算方法，以研究复杂形式的石墨烯和相关二维材料（GRM）的输运性质，包括它们的混合结构。该联盟由在分析理论、第一性原理计算、多尺度方法以及石墨烯和GRM实验研究领域非常活跃和经验丰富的知名团体组成。GRANSPORT将建立一个平行的互补工作队和行动，以支持现有的旗舰活动。该项目的主要研究目标如下：(i)开发石墨烯和GRM结构的有效描述，包括由量子蒙特卡罗和DMRG机械增强的紧密结合模型（Kwant），具有机器学习组件的GRM的流体力学和动力学方程描述；（ii）从理论上和实验上研究电荷和热输运、相互关系以及远离平衡的动力学；（iii）研究GRM弹性和输运性质的相互作用，应用多尺度建模，通过与实验的详细对比，实现理论描述的高可预测性；（iv）结合理论和实验的努力，以设计和研究基于GRM异质结构和超导体的新型装置；(v)建立纳米和中尺度计算方法之间的接口，包括实验表征、微观验证和大尺度模型的参数化，以及建立GRM缺陷和杂质库。通过探索从纳米尺度到中尺度的电荷和热传输，GRANSPORT将为复杂结构提供概念上的新方法，以开发二维材料在电子、等离子体、光子和量子通信应用中的潜力。通过GRANSPORT将欧洲领先的先进量子模拟和分析理论联网，将对旗舰的优先科学和技术目标非常有益。

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.