CCP on Computational Electronic Structure of Condensed Matter (CCP9)

凝聚态计算电子结构 CCP (CCP9)

• 批准号: EP/M022595/1
• 负责人: Michael Payne
• 金额: $ 26.55万
• 依托单位: Science and Technology Facilities Council
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2015
• 资助国家: 英国
• 起止时间: 2015 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FM022595%2F1
• 关键词: CCP; Computational; Electronic; Structure; Condensed

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

CCP9汇集了英国领先的研究人员研究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，采用微观的、第一性原理的量子力学计算。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），磁制冷材料等等。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。正在开发的新计算机和新方法可以研究由数千个原子组成的系统，并且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，并可能导致对潜在重要新材料的新理解，如自旋电子学材料，外来超导体和过渡金属氧化物。这些标准模型之外的方法是必需的，例如计算和预测太阳能电池的效率，CCP9社区也在开发这样的方法。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。这些代码可以在从台式电脑到一些世界上最大的超级计算机上运行。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，该网络由达斯伯里管理，并通过其网页和门户网站与英国，欧洲和其他地区的2500多名科学家建立了联系。CCP9还积极参与跨学科项目

项目成果

Electronic structure and finite temperature magnetism of yttrium iron garnet

• DOI: 10.1088/2516-1075/abd097
• 发表时间: 2020-09
• 期刊: Electronic Structure
• 影响因子: 2.6
• 作者: J. Barker;D. Pashov;J. Jackson

Finite-temperature effects on the x-ray absorption spectra of crystalline alumina from first principles

• DOI: 10.1063/5.0146033
• 发表时间: 2022-06
• 期刊: AIP Advances
• 影响因子: 1.6
• 作者: Angela F. Harper;B. Monserrat;A. J. Morris