权益分类	功能权益	普通用户	{{item.name}}会员
{{category.name}}	{{benefitItem.name}}

Castep: Advanced spectroscopies using high-performance computing

Casstep：使用高性能计算的高级光谱学

基本信息

批准号：
EP/I029907/1
负责人：
Stewart Clark
金额：
$ 20.81万
依托单位：
Durham University
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2011
资助国家：
英国
起止时间：
2011 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FI029907%2F1
关键词：
Castep Advanced spectroscopies using performance

项目摘要

With recent theoretical and computational advances we have been able to calculate the properties of condensed matter systems from first principles. That one can even hope to do this is down to the accuracy of quantum mechanics in describing the chemical bond. Dirac's apocryphal quip that after the discovery of quantum mechanics the rest is chemistry sums it up: if one can solve the Schrodinger equation for something - an atom, a molecule, assemblies of atoms in solids or liquids - one can predict every physical property. Dirac's statement doesn't quite show how difficult doing the rest is, and it has taken great effort and ingenuity to take us to the point of calculating some of the properties of materials with reasonable accuracy. The impact of simulations on our thinking about condensed matter problems is immense. However, the CASTEP code attempt to calculate many properties of materials using only quantum mechanics (in particular, density functional theory).CASTEP is a richly featured first principles electronic structure code and as such its capabilities are numerous. Aiming to calculate any physical property of the system from first principles, the basic quantity is the total energy from which many other quantities are derived. Here we wish to develop CASTEP's range of applications further, making is valuable to a much wider range of scientists which will enable them to perform their research in a fast, reliable and accurate manner.It has been designed specifically for use on high-performance computers, being written from the ground up with a many-core architecture in mind. Castep is one of the most used codes on the UK supercomputing facility, HECToR. We aim to develop an exciting range of new spectroscopic tools that will form a close link between theoretical/computational condensed matter and experimental techniques. Interpretation of experimental spectroscopic data is not straightforward, but if software that is build on a firm, accurate theoretical foundation can be used to generate such data, then direct comparison to experiment can be performed and allow detailed interpretation of the results to be done. This is the aim of the current proposal. Throughout we will maintain the highest quality code design/implementation and testing techniques, as we have consistently done in the past. At the end of this work we will have new functionality in CASTEP that will produce new science. A further proposal (stage 2 of this call) will be used to make the code of a quality such that it can be widely used.

随着最近理论和计算的进步，我们已经能够从第一原理计算凝聚态系统的性质。人们甚至希望做到这一点，这取决于量子力学在描述化学键时的准确性。狄拉克的一句杜撰的俏皮话总结了这一点：在发现量子力学之后，剩下的就是化学了：如果一个人能解出某种东西的薛定谔方程--一个原子、一个分子、固体或液体中的原子集合--那么他就能预测每一种物理性质。狄拉克的陈述并没有完全表明做剩下的工作有多么困难，我们花了很大的努力和聪明才智才能以合理的精度计算出材料的某些性质。模拟对我们思考凝聚态问题的影响是巨大的。然而，CASTEP代码试图仅使用量子力学（特别是密度泛函理论）来计算材料的许多性质。CASTEP是一个功能丰富的第一原理电子结构代码，因此其功能众多。为了从第一性原理计算系统的任何物理性质，基本量是总能量，从中导出许多其他量。在这里，我们希望进一步开发CASTEP的应用范围，使其对更广泛的科学家有价值，使他们能够以快速，可靠和准确的方式进行研究。它是专门为高性能计算机而设计的，从一开始就考虑到众核架构。Castep是英国超级计算设施HECToR上最常用的代码之一。我们的目标是开发一系列令人兴奋的新光谱工具，这些工具将在理论/计算凝聚态物质和实验技术之间形成密切联系。实验光谱数据的解释并不简单，但是如果建立在坚实、准确的理论基础上的软件可以用来生成这样的数据，那么可以进行与实验的直接比较，并允许对结果进行详细解释。这就是本提案的目的。在整个过程中，我们将保持最高质量的代码设计/实现和测试技术，就像我们过去一直做的那样。在这项工作结束时，我们将在CASTEP中拥有新的功能，这将产生新的科学。另一个建议（本呼吁的第2阶段）将用于使代码的质量，使其可以广泛使用。