Support for the UKCP consortium

支持 UKCP 联盟

• 批准号: EP/P022561/1
• 负责人: Matthew Probert
• 金额: $ 66.15万
• 依托单位: University of York
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2017
• 资助国家: 英国
• 起止时间: 2017 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FP022561%2F1
• 关键词: Support; UKCP; consortium

Many technological advances in modern day life are dependent upon the development of new materials, or better control and understanding of existing materials. Understanding the detailed properties of materials has therefore never been more important. The development of high quality computer simulation techniques has played an increasingly significant role in this endeavour over recent years. The UK has been at the forefront of this new wave, and the UKCP consortium has played an important part, in both developing computer codes and algorithms, and exploiting these new advances to increase our understanding of many industrially relevant materials and processes.The preferred mechanism for providing computational resources on the UK national supercomputer (ARCHER) is via large research consortia, and this proposal funds the UKCP consortium. This is a large and established consortium, containing 22 different nodes and over 160 active researchers. Each node is a different University Department and is represented by one key academic - see the "Linked Proposals" or the Track Record for a complete list of current members of UKCP. This proposal seeks computational support for a large body of research (see "Other Support") with a substantial allocation of ARCHER resources and also the support of a named Research Software Engineer (RSE). The RSE will assist with training and supporting different members of the consortium in using the principle codes used within the consortium (e.g. CASTEP), and also develop some of the new code features required to complete some of these projects.As part of this proposal, the researchers will have to develop new algorithms and also make theoretical improvements that will increase our simulation abilities (either by increasing the accuracy and reliability of calculations, or by enabling us to simulate bigger systems for longer). New algorithms include machine learning to generate new model potentials derived from accurate quantum mechanical calculations for fast calculations of large systems, improved structure optimisation, and uncertainty quantification. New functionality includes new spectroscopies, including magnetic structure, vibrations, neutron scattering and muon decay. Together, these innovations will enable the next generation of simulations and further widen our computational horizons.The research described in this proposal will make significant impacts on many areas of future technology, such as semiconductor nanostructures, protein-drug optimization, ultra-high temperature ceramics, nanoscale devices, hybrid perovskites and solar cells and inorganic nanotubes and metal-air battery anodes.There are also areas of fundamental research, designed to push our understanding of basic properties of matter, such as interfacial water, nanocrystal growth, structure of grain boundaries, pigment-protein complexes, radiation damage in DNA and high-pressure hydrogen phases.The research proposed does not easily fit into any of the traditional categories of 'physics' or 'chemistry' etc. Instead, the UKCP is a multi-disciplinary consortium using a common theoretical foundation to advance many different areas of materials-based science which has the potential for significant impact both in the short and long-term.

现代生活中的许多技术进步都依赖于新材料的开发，或对现有材料的更好控制和理解。因此，了解材料的详细特性从未如此重要。近年来，高质量计算机模拟技术的发展在这方面发挥了越来越重要的作用。英国一直处于这一新浪潮的前沿，UKCP财团在开发计算机代码和算法以及利用这些新进展来增加我们对许多工业相关材料和过程的理解方面发挥了重要作用。在英国国家超级计算机（ARCHER）上提供计算资源的首选机制是通过大型研究财团，该提案为UKCP财团提供资金。这是一个庞大而成熟的联合体，包括22个不同的节点和160多名活跃的研究人员。每个节点是一个不同的大学部门，并由一个关键的学术代表-见“链接的建议”或跟踪记录为当前成员的UKCP的完整列表。该提案寻求大量研究的计算支持（参见“其他支持”），并分配大量ARCHER资源，以及指定的研究软件工程师（RSE）的支持。RSE将协助培训和支持联合体的不同成员使用联合体内使用的主要代码（例如CASTEP），并开发完成其中一些项目所需的一些新代码功能。作为本提案的一部分，研究人员将不得不开发新的算法，并在理论上进行改进，以提高我们的模拟能力（通过提高计算的准确性和可靠性，或者使我们能够更长时间地模拟更大的系统）。新算法包括机器学习，以生成新的模型势，这些模型势来自精确的量子力学计算，用于大型系统的快速计算，改进的结构优化和不确定性量化。新功能包括新的光谱学，包括磁结构、振动、中子散射和μ子衰变。这些创新将共同实现下一代模拟，并进一步拓宽我们的计算视野。本提案中描述的研究将对未来技术的许多领域产生重大影响，例如半导体纳米结构、蛋白质药物优化、超高温陶瓷、纳米器件、混合钙钛矿和太阳能电池和无机纳米管和金属-空气电池阳极。还有基础研究领域，旨在推动我们对物质基本性质的理解，如界面水，晶体生长，晶界结构，色素蛋白质复合物，DNA的辐射损伤和高压力氢相。所提出的研究不容易符合任何传统的“物理”或“化学”等类别。相反，UKCP是一个多学科的联合体，使用共同的理论基础来推进材料科学的许多不同领域，这些领域在短期和长期都有可能产生重大影响。

项目成果

Computational evaluation of metal pentazolate frameworks: inorganic analogues of azolate metal-organic frameworks.

• DOI: 10.1039/c7sc05020h
• 发表时间: 2018-04-07
• 期刊: Chemical science
• 影响因子: 8.4
• 作者: Arhangelskis M;Katsenis AD;Morris AJ;Friščić T
• 通讯作者: Friščić T

Investigation of Trailing Edge Noise Models for Flow over a Glauert-Goldschmied body

Glaurert-Goldschmied 体上流动的后缘噪声模型的研究

• DOI: 10.2514/6.2022-3329
• 发表时间: 2022
• 作者: Abid H

Two state model for critical points and the negative slope of the melting-curve

临界点和熔化曲线负斜率的二态模型

• DOI: 10.48550/arxiv.2103.07284
• 发表时间: 2021
• 作者: Ackland G

Correlation between spin transport signal and Heusler/semiconductor interface quality in lateral spin-valve devices

横向自旋阀器件中自旋输运信号与 Heusler/半导体界面质量之间的相关性

• DOI: 10.1103/physrevb.98.115304
• 发表时间: 2018
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: Achinuq B

Two-state model for critical points and the negative slope of the melting curve

临界点和熔化曲线负斜率的二态模型

• DOI: 10.1103/physrevb.104.054120
• 发表时间: 2021-03
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: Graeme J. Ackl;Hongxiang Zong;Victor Naden Robinson;S;ro Sc;olo;Andreas Hermann
• 通讯作者: Andreas Hermann