THE CCP9 & PSI-K NETWORKS: AB INITIO ELECTRONIC STRUCTURE CALCULATION OF COMPLEX PROCESSES IN MATERIALS

材料的计算模型已经产生了相当大的技术和经济影响。模型化是工业界和学术界设计新的功能材料的一条快速且经济有效的途径。CCP9汇集了英国领先的研究人员对凝聚态物质的电子结构的研究，是欧洲Psi-k网络的英国部分。应用可以非常多样化，包括金属和金属合金、复杂半导体、功能氧化物、新型磁性材料和超导体、纳米结构催化剂、光伏和光活性材料、纳米材料和仿生系统的研究，总是使用原子量子力学计算。CCP9和Psi-k的活动涵盖了高度热门的领域，如自旋电子学(GMR、CMR、自旋晶体管、磁性MRAM存储器等)，Psi-k成员Albert Fert和Peter Grnberg因此获得2007年诺贝尔物理学奖，纳米技术(纳米结构中的电子传输)，高温超导，包括新型铁基超导体，新型半导体(包括宽禁带材料，如GaN或钻石，以及稀磁半导体)，以及分子和生物系统。在这项提议中，提出了一个新的网络概念，旨在确保在广泛的欧洲范围内长期自给自足。它是支持与大规模电子结构计算相关的不断增长的培训需求的理想选择，大规模电子结构计算对于从地球科学到生物系统、包括纳米技术在内的材料科学等广泛学科的研究至关重要。这一提议将确保英国在这一具有智力和经济重要性的跨学科战略领域保持领先地位。

Computational modelling of materials has already reached a sizeable technological and economic impact. Modelling is a fast and cost-effective route for industry and academia to design new functional materials. CCP9 brings together leading UK researchers into the electronic structure of condensed matter and is the UK part of the European Psi-k Network. Applications can be very diverse, and include the study of metals and metallic alloys, complex semiconductors, functional oxides, novel magnetic materials and superconductors, nanostructured catalysts, photovoltaic and photoactive materials, nanomaterials, and biomimetic systems, always employing atomistic quantum mechanical calculations. The activities of CCP9 and Psi-k encompass highly topical areas such as spintronics (GMR, CMR, spin transistors, magnetic MRAM memory etc) for which Psi-k members Albert Fert and Peter Grnberg won the 2007 Nobel Prize in Physics, nanotechnology (electrical transport in nanoscale structures), high temperature superconductivity including the new Fe-based superconductors, novel semiconductors (including wide gap materials like GaN or diamond, and dilute magnetic semiconductors), and molecular and biological systems.In this proposal a novel concept in networking is presented which is designed to ensure long term self-sufficiency on a broad European scale. It is ideally placed to support the ever growing training needs associated with large scale electronic structure calculations which are vital for research in a wide range of disciplines ranging from earth sciences to biological systems, material sciences including nanotechnology. This proposal will ensure the UK remains at the forefront of this strategic, interdisciplinary field of intellectual and economic importance.