The CCP9 Network: Computational Electronic Structure of Condensed Matter

CCP9汇集了英国领先的研究人员进入凝聚态物质的电子结构。该领域包括对金属、半导体、磁铁和超导体的研究，采用微观量子力学计算。CCP9的活动包括高度热门的领域，如自旋电子学（下一代电子设备，如磁存储器MRAM，可能很快取代计算机硬盘），纳米技术（纳米级结构中的电传输），高温超导性和新型半导体材料（包括提供蓝色半导体激光器的宽间隙材料，如将用于高清电视的新型DVD播放器）。我们的计算可以预测材料在极端压力下的行为（比如在地核），在那里没有实验是可能的。正在开发的新方法可以研究由数千个原子组成的系统，并将能够解决生物化学中的问题，例如氨基酸和蛋白质的结构。材料中电子相关效应的研究也越来越重要，并可能导致对稀磁半导体、奇异超导体和巨磁电阻（CMR）过渡金属氧化物等潜在重要新材料的新认识。CCP9网络开发和维护世界领先的计算机代码来进行这种电子结构计算。这些代码运行在各种计算机上，从台式电脑到大学的贝奥武夫式并行计算机，再到世界上一些最大的超级计算机。英国正在对高端计算机资源进行重大升级，计划新建HECTOR设施。从2007年开始运行时，这将是世界上最强大的计算机之一。CCP9网络不仅开发在这些机器上运行的计算机代码，而且还通过一系列专题研讨会、实践培训课程和国际专家合作访问英国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，我们的电子通讯被英国、欧洲和其他地区的1500多名科学家阅读。

CCP9 brings together leading UK researchers into the electronic structure of condensed matter. The field includes the study of metals, semiconductors, magnets and superconductors, employing microscopical quantum mechanical calculations. The activities of CCP9 encompass highly topical areas such as spintronics (next-generation electronic devices, such as magnetic memory MRAM which will potentially soon replace computer hard-disks), nanotechnology (electrical transport in nanoscale structures), high temperature superconductivity, and novel semiconductor materials (including wide gap materials which provide blue semiconductor lasers such as will be used in the new DVD players for high definition television). Our calculations can predict the behaviour at materials under extreme pressures (such as in the Earth's core), where no experiments are possible. New methods being developed can study systems with many thousands of atoms, and will be 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 dilute magnetic semiconductors, exotic superconductors and collossal magnetoresistance (CMR) transition metal oxides. 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 university Beowulf type parallel computers to some of the largest supercomputers in the world. The UK is in the process of a major upgrade in high end computer resources, with the planned new HECTOR facility. When operational, from 2007, this will be one of the most powerful computers anywhere 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, and our electronic newsletter is read by over 1500 scientists in the UK, Europe and beyond.