Modelling of Advanced Functional Materials using Terascale Computing

高性能计算为理解、开发和越来越多地预测复杂材料的性质提供了令人兴奋的机会;随着HECToR设施的出现，这些机会将发生一步变化。该提案将建立在英国材料化学联盟的专业知识基础上，以利用这一世界领先的设施，在功能材料的化学和物理学方面开展广泛的研究计划，即具有重要特性和应用的材料。该项目将有七个主要主题领域。在第一部分，催化，我们将开发几个关键催化系统的现实模型，包括那些用于汽车尾气催化。表面和界面控制着许多材料的特性和过程，包括晶体生长和溶解; HECToR模拟为开发详细和逼真的模型提供了无与伦比的机会。对环境材料的研究正在迅速发展，模拟为探索诸如矿物固定污染物等问题提供了新的机会。纳米化学在催化和电子学方面有着广泛的应用，大规模的模拟对于理解基本的结构和电子性质是必不可少的。生物材料科学正在成为一个特别具有挑战性和令人兴奋的领域，模拟将解决从骨材料复合材料的特性到生物矿化的基本过程等问题。能源材料显然是至关重要的，HECToR的模拟提供了快速发展的机会，特别是在燃料电池，固态电池和核反应堆材料领域。量子器件领域提出了与材料基本电子结构相关的重大挑战，这些挑战可以使用HECToR将实现的大规模模拟来解决。为了进行这些困难和具有挑战性的模拟，我们将需要针对HECToR设施的性能进行优化的计算机代码，该项目将在代码开发中发挥主导作用，从而可以利用新设施。

High Performance Computing offers exciting opportunities in understanding, developing and increasingly predicting the properties of complex materials; and there will be a step change in these opportunities with the advent of the HECToR facility. This proposal will build on the expertise in the UK Materials Chemistry Consortium in order to exploit this world leading facility in a wide-ranging programme of research in the chemistry and physics of functional materials, i.e. materials that have important properties and applications. The project will have seven main thematic areas. In the first, catalysis, we will develop realistic models of several key catalytic systems including those used in auto-exhaust catalysis. Surfaces and interfaces control many materials properties and processes including crystal growth and dissolution; simulations with HECToR offer unrivalled opportunities for developing detailed and realistic models. Research into environmental materials is developing rapidly and simulations offer new opportunities to probe problems such as the immobilisation of pollutants by minerals. Nano-chemistry has wide-ranging applications in both catalysis and electronics and large-scale simulations are essential to understand fundamental structural and electronic properties. Biomaterials science is emerging as a particularly challenging and exciting field and simulations will solve problems ranging from the properties of bone-materials composites to the fundamental processes of biomineralisation. Energy materials are clearly of key importance and simulations with HECToR offer the opportunity of rapid progress especially in the fields of fuel cells, solid state batteries and materials for nuclear reactors. The field of quantum devices poses major challenges relating to the fundamental electronic structure of materials that can be solved using the large-scale simulations that HECToR will enable. To undertake these difficult and challenging simulations we will need computer code that is optimised for performance on the HECToR facility, and the project will play a leading role in the development of code, which can exploit the new facilities.