The Materials and Molecular Modelling Hub

该提案汇集了12所大学合作伙伴的联盟，用于材料和分子建模（MMM）的Tier-2 Hub的第二阶段。材料是几乎所有现代技术的核心，包括能源生产，存储和供应，运输，电子设备，国防和安全，医疗保健和环境。正是材料对效率、可靠性和成本造成了实际限制。MMM是物理学家、化学家、工程师、材料科学家、生物学家、地质学家以及更多使用HPC实现对科学和工业具有重要意义的变革性发现的人的固有跨学科“领域”。近年来，MMM的预测能力显着增强。MMM可以为物理现象背后的过程和机制提供基本的见解，并已成为当代材料研究不可或缺的元素。可以毫不夸张地说，MMM正在改变新材料技术的开发方式，作为实验研究的指南，有助于加快进展和节省资源。这是一个迅速扩大的领域，英国一直处于世界领先地位。该领域的快速发展对HPC产生了前所未有的需求，特别是对于中型高容量模拟，许多材料科学代码都进行了很好的优化。在第二阶段，该中心将通过提供专门的服务来支持和支持MMM社区，以满足对容量的迫切需求。对MMM中心第二阶段的支持将确保有效使用适当的系统，以加快科学时间。它将与ARCHER/ARCHER 2 Tier-1服务紧密集成，通过实现能力工作的更大集中来优化ARCHER/ARCHER 2提供的价值和影响。该中心将采用在其第一阶段运营中证明非常成功的运营和组织模式，以确保高效，可靠和及时的交付，易于访问和使用至关重要。它将由UCL Research Computing Group运营;该集团在HPC和支持MMM社区使用的代码和应用程序方面具有相当丰富的经验，在专业IT服务交付方面，以及通过科学和工程南方联盟的成员进行协作。已经确定了与ARCHER/ARCHER 2、相关高端计算（HEC）联盟、其他可能的二级设施、博士培训中心、亨利罗伊斯爵士研究所、英国催化中心、法拉第研究所和其他计算网络合作的战略。这将确保材料中心补充和增强国家电子研究格局，利用英国在MMM相关研究方面的其他大量投资。我们将在MMM中心和托马斯杨中心、伦敦材料理论与模拟中心在社区、行业参与和培训方面的良好记录的基础上，确保该中心为新进入该领域的人减少障碍，并为整个英国MMM社区服务。

This proposal brings together a consortium of 12 university partners for an ambitious second phase of the Tier-2 Hub for materials and molecular modelling (MMM). Materials are at the heart of almost every modern technology, including energy generation, storage and supply, transportation, electronic devices, defence and security, healthcare, and the environment. It is materials that place practical limits on efficiency, reliability and cost. MMM is an inherently interdisciplinary 'field' for physicists, chemists, engineers, materials scientists, biologists, geologists, and more who use HPC to enable transformative discoveries of importance to science and industry. The predictive capability of MMM has increased significantly in recent years. MMM can provide fundamental insights into the processes and mechanisms that underlie physical phenomena and has become an indispensable element of contemporary materials research. It is no exaggeration to state that MMM is changing how new materials-based technologies are developed, acting as a guide for experimental research, helping to speed up progress and save resources. It is a rapidly expanding field and one in which the UK has consistently been world-leading. The rapid growth of the field has created an unprecedented need for HPC, particularly for medium-sized high-capacity simulations for which many materials science codes are well-optimised. In its second phase the Hub will support and enable the MMM community by providing a dedicated service that addresses an acute need for capacity. Support for the MMM Hub in its second phase will ensure effective use of the appropriate system to speed up the time to science. It will be strongly integrated with the ARCHER/ARCHER2 Tier-1 service, optimising the value and impact delivered by ARCHER/ARCHER2 by enabling a greater concentration of capability jobs. The Hub will employ operational and organisational models that have proved highly successful in its first phase of operation to ensure efficient, reliable and timely delivery, with ease of access and use being of paramount importance. It will be operated by the UCL Research Computing Group; a group that has considerable experience in HPC and in supporting codes and applications used by the MMM community, in professional IT service delivery, and in collaborative working through membership of e.g. the Science and Engineering South Consortium. Strategies for working with ARCHER/ARCHER2, the relevant high-end computing (HEC) consortia, other possible Tier-2 facilities, Centres for Doctoral Training, the Sir Henry Royce Institute, the UK Catalysis Hub, the Faraday Institute, and other computational networks have been identified. This will ensure that the Materials Hub complements and enhances the national e-research landscape, leveraging other substantial UK investments in MMM-related research. We will build on the track record of the MMM Hub and the Thomas Young Centre, The London Centre for the Theory and Simulation of Materials, in terms of community, industry engagement and training to ensure that this Hub eases the barriers for new entrants to the field and serves the UK MMM community as a whole.