Collaborative Computational Project on Computational Electronic Structure of Condensed Matter

凝聚态计算电子结构协同计算项目

• 批准号: EP/J010057/1
• 负责人: Michael Payne
• 金额: $ 48.75万
• 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: 2012
• 资助国家: 英国
• 起止时间: 2012 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FJ010057%2F1
• 关键词: Collaborative; Computational; Project; Electronic; Structure

It was claimed in the late 1920's that quantum mechanics chould predict every property of any molecule or material - essentially that quantum mechanics explained the whole of physics, chemistry, materials science and biology. However, it took over 50 years before computers became powerful enough to solve the equations of quantum mechanics to begin to prove that this claim was correct. These first tests were only for atoms or very small molecules that contained only 2 or 3 electrons or for crystalline materials that contained only 1 or 2 atoms in basic crystal unit cell. Over the last 30 years the combination of more powerful computers combined with better theoretical and numerical methods has brought us to the point where we can routinely compute a vast range of properties of molecules and materials. For instance we can now determine the most stable crystal structures for a particular combination of atoms even when this in not known experimentally. In addition we can calculate vibrational frequencies, activation energies of chemical reactions, surface energies and many more properties for systems containing hundreds of atoms. However, computers continue to get more powerful. We will now be able to use our powerful quantum mechanical computational methods on these increasingluy powerful computers to generate huge amounts of information about a vast number of materials. These will be both known materials and, much more interestingly, materials that have not yet been made. Using these vast databases we will, in the future, be able to choose a material for a particular application by identifying candidates in the databases. We also expect that the data in our databases will allow us to help design the fabrication route that will create not just the required materials but entire devices. Thus in creating the infrastructure to create and provide access to these databases we are taking the first step on the route to computional materials and device design. Many products we use every day are designed using computers and it has been found that replacing real design by virtual design on a computer can reduce the development time for a product, make it higher quality and/or safer (this has been particularly true in the case of cars) and thus produce a significant socio-economic benefit.

在20世纪20年代后期，有人声称量子力学可以预测任何分子或材料的每一个属性-基本上量子力学解释了整个物理学，化学，材料科学和生物学。然而，直到50年后，计算机才变得足够强大，能够解决量子力学方程，开始证明这一说法是正确的。这些最初的测试仅针对原子或仅包含2个或3个电子的非常小的分子，或者针对在基本晶胞中仅包含1个或2个原子的晶体材料。在过去的30年里，更强大的计算机与更好的理论和数值方法相结合，使我们能够经常计算分子和材料的各种性质。例如，我们现在可以确定特定原子组合的最稳定晶体结构，即使这在实验上是未知的。此外，我们还可以计算振动频率，化学反应的活化能，表面能以及包含数百个原子的系统的更多属性。然而，计算机仍然变得越来越强大。我们现在将能够在这些越来越强大的计算机上使用我们强大的量子力学计算方法来生成关于大量材料的大量信息。这些都是已知的材料，更有趣的是，这些材料还没有被制造出来。使用这些庞大的数据库，我们将来将能够通过识别数据库中的候选材料来选择特定应用的材料。我们还希望数据库中的数据能够帮助我们设计制造路线，不仅可以制造所需的材料，还可以制造整个设备。因此，在创建基础设施以创建和提供对这些数据库的访问时，我们正在向计算材料和设备设计的路线迈出第一步。我们每天使用的许多产品都是使用计算机设计的，并且已经发现，用计算机上的虚拟设计代替真实的设计可以减少产品的开发时间，使其质量更高和/或更安全（这在汽车的情况下尤其如此），从而产生显著的社会经济效益。

项目成果

Vanadium dioxide: a Peierls-Mott insulator stable against disorder.

• DOI: 10.1103/physrevlett.108.256402
• 发表时间: 2012-02
• 期刊: Physical review letters
• 影响因子: 8.6
• 作者: C. Weber;D. O'Regan;N. Hine;M. Payne;G. Kotliar;P. Littlewood