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取决于新材料的发展或更好地控制和理解现有材料。因此，了解材料的详细特性从未如此重要。近年来，高质量计算机仿真技术的发展在这项努力中发挥了重要作用。英国一直处于这一新浪潮的最前沿，并且UKCP联盟在开发计算机代码和算法中都发挥了重要作用，并利用这些新的进步来增强我们对许多工业相关的材料和过程的理解。本提案中所描述的研究将对未来的材料的开发产生重大影响，例如，对新材料的开发，例如，对新材料的开发，如未来的材料，这些材料的开发，即新的材料的开发。计算机存储技术以及新的基于碳的纳米尺寸电子组件的开发可以完全取代硅。该提案的其他部分都试图开发新的算法和理论改进，从而通过增加计算的准确性和可靠性来提高我们的仿真能力，或者通过使我们为更大的系统模拟更长的系统来提高我们的模拟能力。这些将使下一代模拟能够进一步扩大我们的计算范围。提出的研究不容易适合任何传统的“物理”或“化学”等传统类别。相反，UKCP是一个使用共同的理论基础来推进许多不同材料科学领域的多学科财团。

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