CCP9: Computational Electronic Structure of Condensed Matter

CCP 9在英国拥有大量的电子结构研究人员，他们开发，实施和应用凝聚态的计算方法。凝聚态物质的电子结构支撑着材料科学的广泛研究，包括但不限于半导体，超导体，磁性，生物系统，表面和催化等领域。计算方法在帮助我们理解复杂过程和开发新的技术重要材料方面非常强大。CCP 9的研究人员开发了第一原理方法来解决材料的电子结构并获得材料特性。第一原理方法采用量子力学的基本方程作为出发点，不依赖于实验输入。因此，我们的计算可以毫无偏差地预测材料的行为，增加了独立于实验的洞察力，帮助我们解释材料的行为。随着计算机每年变得更便宜，功能更强大，方法变得更精确，我们能够解决更复杂的结构材料，现在有成千上万的原子，这意味着CCP 9的研究领域正在从传统的电子结构扩展到生物系统，大规模的磁性，极端条件下的物质和具有高度相关电子的奇异材料，如自旋电子技术。这些方法也被广泛应用于学术界之外，特别是在工业界，材料建模现在是材料发现工作流程的重要组成部分。CCP 9社区开发了许多主要的国际领先的电子结构解决方案代码，这些代码可以在我们今天可以使用的所有计算架构上运行，从PC到国家和国际超级计算设施，我们支持尽可能多的新芯片架构，如Arm和GPU。我们不仅为这些机器开发代码，还通过许多研讨会、培训课程、实践课程以及在CCP 9网络会议上展示工作，培训大量人员了解基础科学并使用代码。在所有这一切中，我们的领先专家，无论是英国还是国际，都与社区，特别是我们的年轻研究人员进行培训和热情。CCP 9是我们欧盟同事在Psi-k网络中的强大合作伙伴，覆盖了成千上万的电子结构代码开发人员，软件工程师和应用科学家。密度泛函理论是我们电子结构方法的主力，非常有效和有益，但其精度有限，对于某些重要类别的材料，需要更先进的方法。这种超越DFT的方法已经变得很重要，因为它们可以解决更复杂的问题;它们的准确性使它们具有更大的预测能力。我们的提案通过提高代码之间的互操作性和扩大它们可以计算的属性来开发我们的电子结构技术，包括DFT和其他技术。其他工作的重点是通过比较不同的代码和理论来解决不同问题的超DFT方法的准确性，并通过实验来确保这些新方法的准确性，一致性和有效性。此次EPSRC CCP电话会议是CCP 9研究战略的重要组成部分，其资金用于提供培训和网络，以支持英国电子结构社区，并获得CoSeC的高素质科学家/软件工程师。

CCP9 has a large group of researchers in electronic structure in the UK that develops, implements and applies computational methods in condensed matter. The electronic structure of condensed matter underpins a vast range of research in Materials Science, including but not limited to areas such as semiconductors, superconductors, magnetism, biological systems, surfaces and catalysis. The computational methods are very powerful in helping us to understand complex processes and develop new technologically important materials. The researchers in CCP9 develop first-principles methods to solve for the electronic structure of materials and obtain materials properties. First principles methods employ the fundamental equations of quantum mechanics as starting point and do not rely upon experimental input. Our calculations therefore predict the behaviour of materials without bias, adding insight independent from experiment that helps us to explain why materials behave as they do.As computers become cheaper and more powerful each year and the methods become more accurate we are able to solve for more complex structured materials, now with many thousands of atoms which means that the areas of CCP9 research are broadening from traditional electronic structure into, for example, biological systems, large scale magnetism, matter in extreme conditions and exotic materials with highly correlated electrons such as spintronic technologies. The methods are also widely used beyond academia, particularly in industry with materials modelling now an important part of the materials discovery workflow.The CCP9 community develops a number of major, internationally leading codes for electronic structure solution and these codes run on the whole range of computational architectures available to us today from PCs to national and international supercomputing facilities, and we support as much as possible new chip architectures such as Arm and GPU. Not only do we develop codes for these machines but also train a large number of people to understand the underlying science and use the codes through many workshops, training sessions, hands-on courses and also to present work at the CCP9 networking meetings. Throughout all of this our leading experts, both UK and internationally, engage with the community particularly our young researchers to train and enthuse. CCP9 is a strong partner with our EU colleagues in the Psi-k network reaching many thousands of electronic structure code developers, software engineers and applications scientists.Density functional theory is the workhorse of our electronic structure methods that is highly effective and beneficial, but its accuracy is limited and for some important classes of materials, more advanced methods are needed. Such beyond-DFT methods have become important as they can solve more complex problems; their accuracy giving them greater predictive power. Our proposal develops our electronic structure technology, both DFT and beyond, by improving interoperability between codes and broadening the properties that they can calculate. Other work focuses on addressing the accuracy of beyond-DFT methods for different problems by comparing different codes and theories, and with experiments, ensuring these new methods are accurate, consistent and efficient. This EPSRC CCP call is an important part of CCP9's research strategy with funding that is needed to provide the training and networking to support the UK electronic structure community and also for access to highly qualified scientists/software engineers at CoSeC.