Collaborative Computational Project on Computational Electronic Structure of Condensed Matter

20世纪20年代末，S声称量子力学可以预测任何分子或材料的每一种性质--本质上是量子力学解释了物理、化学、材料科学和生物学的全部。然而，花了50多年的时间，计算机才变得足够强大，足以求解量子力学方程，才开始证明这一说法是正确的。这些最初的测试只针对只包含2到3个电子的原子或非常小的分子，或者针对在基本晶体单元中只包含1到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，使我们能够例行公事地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的晶体结构，即使这在实验上是未知的。此外，我们还可以计算包含数百个原子的体系的振动频率、化学反应的活化能、表面能和更多性质。然而，计算机继续变得更强大。我们现在将能够在这些日益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在数据库中确定候选材料来为特定应用选择材料。我们还希望，我们数据库中的数据将使我们能够帮助设计制造路线，这不仅将创造出所需的材料，还将创造出整个器件。因此，在建立基础设施以创建和提供对这些数据库的访问时，我们在通往计算材料和设备设计的道路上迈出了第一步。我们日常使用的许多产品都是使用计算机设计的，人们发现，在计算机上用虚拟设计取代真实设计可以减少产品的开发时间，使产品更高质量和/或更安全(尤其是汽车)，从而产生显著的社会经济效益。

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.