Support for the UK Car-Parrinello Consortium

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更好的控制和理解。因此，了解材料的详细特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联盟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工艺的理解方面发挥了重要作用。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，例如开发用于未来零污染汽车所需的储氢新材料，开发用于替代计算机存储技术的新材料，以及开发可以完全取代硅的新型碳基纳米级电子元件。该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，要么通过提高计算的准确性和可靠性，要么通过使我们能够长时间模拟更大的系统。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。拟议的研究不容易归入任何传统的“物理”或“化学”等范畴。相反，UKCP是一个多学科联盟，使用共同的理论基础来推进材料科学的许多不同领域。

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.