Support for the UK Car-Parrinello Consortium

支持英国汽车-Parrinello 联盟

• 批准号: EP/F038356/1
• 负责人: Michael Payne
• 金额: $ 3.19万
• 依托单位: University of Cambridge
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2008
• 资助国家: 英国
• 起止时间: 2008 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FF038356%2F1
• 关键词: Support; UK; Car; Parrinello; 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 increasing 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 research described in this proposal will make significant impacts on many areas of future technology, such as the development of new materials for hydrogen storage which will be necessary for zero-pollution cars in the future, the development of new materials for alternative computer memory technologies, and the development of new carbon-based nano-sized electronic components that could replace silicon altogether.Other parts of this proposal seek to develop new algorithms and 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. These will enable the next generation of simulations and further widen our computational horizons.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.

现代生活中的许多技术进步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，了解材料的详细属性从未像现在这样重要。近年来，高质量计算机模拟技术的发展在这一努力中发挥了越来越重要的作用。英国一直走在这一新浪潮的前沿，UKCP联盟在开发计算机代码和算法方面发挥了重要作用，并利用这些新进展增加了我们对许多工业相关材料和工艺的了解。这项建议中描述的研究将对未来技术的许多领域产生重大影响，例如开发未来零污染汽车所需的储氢新材料，开发替代计算机存储技术的新材料，这项提案的其他部分寻求开发新的算法和理论改进，以提高我们的模拟能力，要么提高计算的准确性和可靠性，要么使我们能够模拟更大的系统更长时间。这将使下一代模拟成为可能，并进一步拓宽我们的计算视野。所提出的研究并不容易符合任何传统的“物理”或“化学”等类别。相反，UKCP是一个多学科联盟，使用共同的理论基础来推动基于材料的科学的许多不同领域。

项目成果

Water adsorption on the P-rich GaP(100) surface: optical spectroscopy from first principles

• DOI: 10.1088/1367-2630/aaaf38
• 发表时间: 2018-03-29
• 期刊: NEW JOURNAL OF PHYSICS
• 影响因子: 3.3
• 作者: May, Matthias M.;Sprik, Michiel
• 通讯作者: Sprik, Michiel

Linear-scaling DFT + U with full local orbital optimization

具有完整局部轨道优化的线性缩放 DFT U

• DOI: 10.1103/physrevb.85.085107
• 发表时间: 2012
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: O'Regan D

Electronic transport calculations in the onetep code: Implementation and applications

onetep 代码中的电子运输计算：实施和应用

• DOI: 10.1016/j.cpc.2015.04.002
• 发表时间: 2015
• 期刊: Computer Physics Communications
• 影响因子: 6.3
• 作者: Bell R

Computational studies on the adsorption of CO2 in the flexible perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate.

• DOI: 10.1039/c2cp43093b
• 发表时间: 2013-01
• 期刊: Physical chemistry chemical physics : PCCP
• 作者: Bor Kae Chang;P. Bristowe;A. Cheetham