CCP on Computational Electronic Structure of Condensed Matter (CCP9)

CCP9汇集了研究凝聚态物质电子结构的英国领先研究人员。该领域包括金属、半导体、磁体和超导体的研究，采用微观的第一原理量子力学计算。CCP9的活动包括高度热门的领域，如石墨烯、能源材料(从光伏到核燃料)、磁制冷材料等。我们的计算可以预测材料在极端压力下的行为(例如在地核)，在那里不可能进行实验。正在开发的新计算机和新方法可以研究具有数千个原子的系统，并能够解决生物化学中的问题，如氨基酸和蛋白质的结构。对材料中电子相关效应的研究也越来越重要，这可能会使人们对自旋电子材料、奇异超导体和过渡金属氧化物等潜在重要的新材料有新的理解。例如，计算和预测太阳能电池的效率需要超越这些标准模型的方法，这种方法也在CCP9社区内开发。CCP9网络开发和维护用于进行此类电子结构计算的世界领先的计算机代码。这些代码在各种计算机上运行，从台式PC到世界上一些最大的超级计算机。CCP9网络不仅开发在这类机器上运行的计算机代码，还通过一系列专题研讨会、动手培训课程和国际专家对英国的合作访问来培训这些系统的未来用户。英国CCP9网络通过PSI-K网络与欧盟的合作伙伴紧密结合，PSI-K网络由达累斯伯里管理，通过其网页和门户联系到英国、欧洲和其他地区的2500多名科学家。CCP9还大力参与跨学科项目

CCP9 brings together leading UK researchers studying the electronic structure of condensed matter. The field includes the study of metals, semiconductors, magnets and superconductors, employing microscopical, first principles quantum mechanical calculations. The activities of CCP9 encompass highly topical areas such as graphene, energy materials (ranging from photovoltaics to nuclear fuels), materials for magnetic refrigeration, and many more. Our calculations can predict the behaviour at materials under extreme pressures (such as in the Earth's core), where no experiments are possible. New computers and new methods being developed can study systems with many thousands of atoms, and are able to address problems in biochemistry, such as structures of amino acids and proteins. The study of electron-correlation effects in materials is also increasingly important, and could lead to new understanding of potentially important novel materials such as spintronics materials, exotic superconductors and transition metal oxides. Methods beyond these standard models are required for instance to calculate and predict efficiencies of solar cells, and such methods are also being developed within the CCP9 community.The CCP9 network develops and maintains world-leading computer codes for doing such electronic structure calculations. These codes run on computers ranging from desktop PCs to some of the largest supercomputers in the world. The CCP9 network not only develops the computer codes to run on such machines, but also trains the future users of these systems through a series of topical workshops, hands on training courses and collaborative visits of international experts to the UK. The UK CCP9 network is strongly integrated with partners in the EU through the psi-k network, which is administered from Daresbury, and reaches over 2500 scientists in the UK, Europe and beyond through it's web pages and portal.CCP9 also has strong involvement in interdisciplinary projects