CASTEP-USER: Predictive Materials Modelling For Experimental Scientists

现代生活中的许多技术进步取决于新材料的开发，或更好地控制和了解现有材料。材料的化学、机械和物理性质取决于它们的组成原子，特别是它们的电子。CASTEP是一个最先进的软件包，它使用量子力学来预测这些电子的行为，从而预测材料的行为，它被学术界和工业界的科学家广泛使用。这些研究人员中的许多人是实验科学家，而不是计算专家，本提案的主要目的是支持他们更容易，有效和可靠地使用CASTEP，并通过降低新用户的进入门槛来扩大用户群体。这项工作的重点是为CASTEP的未来做准备，通过提高其可用性、可持续性、效率和可靠性（USER），使任何研究人员都可以在任何计算机上（从笔记本电脑到HPC设备）快速、一致和轻松地运行它。该提案解决的关键挑战是：*增强非专业科学家的可访问性*利用未来的方法和技术*充分利用可用的计算资源*进一步提高可靠性，并得到充分验证。这个影响深远的计划将改善整个CASTEP用户体验，包括：重新构想CASTEP的界面（专注于科学输出，而不是算法细节）和创建全面的示例和教程；开发用于将CASTEP嵌入高级工作流程的深度API；自动化CASTEP并行分解；提高容错性。这项工作将与财团（例如MCC， UKCP, CCP-NC, CCP9）和国家实验设施（例如SuperSTEM）以及行业合作伙伴（例如NVIDIA和BIOVIA）合作。最终的首要目标是CASTEP本身变得“隐形”；一个隐藏的软件基础设施，为研究问题提供快速、清晰的答案，其正确性和成功的操作可能是理所当然的。本提案中描述的研究将对学术和工业研究的许多领域产生重大影响，特别是在未来技术的材料方面。CASTEP已经被全球超过1000个学术团体和工业研究机构使用，包括Johnson Matthey， Sony, Solvay, PG Corp, Pfizer， Astra Zeneca和Toyota，并支持广泛的材料研究，如半导体纳米结构，超高温陶瓷，纳米级器件，荧光团，热电，混合钙钛矿和太阳能电池，无机纳米管和金属-空气电池阳极。这项工作将促进CASTEP在各种STEM学科中的应用，提高各种研究计划的有效性和影响，并使研究人员能够直接解决EPSRC在物理、工程和化学科学方面的5个重大挑战。

Many technological advances in modern-day life depend upon the development of new materials, or better control and understanding of existing materials. The chemical, mechanical and physical properties of materials depend on their constituent atoms and, in particular, their electrons. CASTEP is a state-of-the-art software package which uses quantum mechanics to predict the behaviour of those electrons and, hence, the material, and it is widely used by scientists in academia and industry. Many of these researchers are experimental scientists, rather than computational specialists, and the main aim of this proposal is to support them to use CASTEP more easily, efficiently and reliably, and to expand the user community by lowering the barrier of entry for new users.The work focuses on preparing CASTEP for the future, by improving its Usability, Sustainability, Efficiency and Reliability (USER) so any researcher can run it quickly, consistently and easily on any computer, from laptops to HPC facilities. The key challenges this proposal addresses are to:* enhance accessibility for non-specialist scientists* exploit future methods and technologies* take full advantage of available computing resources* further improve reliability, and be fully validatedThis far-reaching programme will improve the whole CASTEP user experience, including: re-imagining CASTEP's interface (focusing on scientific output, not algorithmic details) and creating comprehensive examples and tutorials; developing a deep API for embedding CASTEP in high-level workflows; automating CASTEP's parallel decomposition; and improving fault-tolerance. The work will be in collaboration with consortia (e.g. MCC, UKCP, CCP-NC, CCP9) and national experimental facilities (e.g. SuperSTEM), as well as industry partners (e.g. NVIDIA and BIOVIA).The ultimate, overarching goal is that CASTEP itself becomes 'invisible'; a hidden software infrastructure for providing quick, clear answers to research questions, whose correctness and successful operation may be taken for granted.The research described in this proposal will make significant impacts on many areas of academic and industrial research, particularly in materials for future technology. CASTEP is already used by well over 1000 academic groups and industrial research sites across the globe, including Johnson Matthey, Sony, Solvay, PG Corp, Pfizer, Astra Zeneca and Toyota, and supports research in a vast range of materials such as semiconductor nanostructures, ultra-high temperature ceramics, nanoscale devices, fluorophores, thermoelectrics, hybrid perovskites and solar cells, inorganic nanotubes and metal-air battery anodes.This work will promote CASTEP use across a diverse range of STEM disciplines, increase the effectiveness and impact of a wide variety of research initiatives, and enable researchers to directly address 5 of EPSRC's Grand Challenges in Physics, Engineering and Chemical Science.