CASTEP-USER: Predictive Materials Modelling For Experimental Scientists

现代生活中的许多技术进步依赖于新材料的发展，或者是对现有材料的更好控制和理解。材料的化学、机械和物理性能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。这些研究人员大多是实验科学家，而不是计算专家，本提案的主要目的是支持他们更容易、更高效、更可靠地使用CASTEP，并通过降低新用户的进入门槛来扩大用户社区。工作重点是为未来的CASTEP做准备，通过提高其可用性、可持续性、效率和可靠性(用户)，使任何研究人员都可以在从笔记本电脑到HPC设施的任何计算机上快速、一致和轻松地运行它。这项提议要解决的主要挑战是：*提高非专业科学家的可及性*开发未来的方法和技术*充分利用现有计算资源*进一步提高可靠性，并得到充分验证这一影响深远的计划将改善整个CASTEP用户体验，包括：重新想象CASTEP的界面(侧重于科学产出，而不是算法细节)，并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层API；自动化CASTEP的并行分解；以及提高容错性。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。最终的总体目标是CASTEP本身变得“隐形”；一个隐藏的软件基础设施，用于为研究问题提供快速、明确的答案，其正确性和成功运行可能被认为是理所当然的。这项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已被全球1000多个学术团体和工业研究站点使用，包括强生、索尼、索尔维、PG Corp、辉瑞、阿斯特拉捷利康和丰田，并支持各种材料的研究，如半导体纳米结构、超高温陶瓷、纳米器件、荧光材料、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在不同的STEM学科中的应用，提高各种研究举措的有效性和影响力，并使研究人员能够直接应对EPSRC在物理、工程和化学科学方面的五大挑战。

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.