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，用于研究石墨烯旗舰技术创新相关材料的传输。在2017年石墨烯跨国联合呼吁中，GRANSPORT将提供一个平台，用于合并分析和计算方法，以研究石墨烯和相关2D材料（GRM）的复杂形式的传输特性，包括其混合结构。该联盟由著名的团队组成，他们在石墨烯和GRM的分析理论，第一性原理计算，多尺度方法和实验研究领域都非常活跃和经验丰富。GRANSPORT将建立一个平行的补充工作组和行动，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，包括通过量子蒙特-卡罗和DMRG机器增强的紧束缚建模（Kwant），GRM的流体动力学和动力学方程描述与机器学习组件;（ii）从理论和实验两方面研究电荷和热量的传输、相关性以及远离平衡态的动力学;（iii）研究GRM的弹性和输运性质的相互作用，应用多尺度建模以实现与实验详细比较的理论描述的高度可预测性;（iv）将理论和实验努力结合起来，以设计和研究基于GRM异质结构和超导体的新型器件;（v）研究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中缺陷和杂质库。通过探索从纳米到中尺度的电荷和热传输，GRANSPORT将在概念上实现复杂结构的新方法，以利用2D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在先进的量子模拟和分析理论方面与欧洲领导人建立联系，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.