UK High-End Computing Consortium for X-ray Spectroscopy (HPC-CONEXS)

英国 X 射线光谱高端计算联盟 (HPC-CONEXS)

• 批准号: EP/X035514/1
• 负责人: Thomas Penfold
• 金额: $ 47.38万
• 依托单位: Newcastle University
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2023
• 资助国家: 英国
• 起止时间: 2023 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FX035514%2F1
• 关键词: UK; End; Computing; Consortium; ray

Scientific breakthroughs are strongly associated with technological developments, which enable the measurement of matter to an increased level of detail. A prime example of this is the development of femtosecond lasers, which opened up the field of ultrafast spectroscopy. This had a huge impact on our understanding of chemical reactions, biological functions and phase transitions in materials owing to their ability to probe, in real-time, the nuclear motion within these different types of systems. A modern revolution is underway in X-ray science with the emergence of tools capable of delivering high-brilliance ultrashort pulses of X-rays. The UK, through the Diamond Light source, investment into the European X-FEL and world-leading research groups are at the forefront of these experimental endeavors. Crucially, the complicated nature and high information context of X-ray spectroscopic observables means that a strong synergy between experiment and theory is required. Since 2019, the COllaborative NEtwork for X-ray Spectroscopy (CONEXS, EP/S022058/1) has established a strong community of over 600 researchers in the area of X-ray spectroscopy, with a primary focus ofnurturing a strong synergy between experiment and theory. Through providing access to state-of-the-art computing facilities, the UK High-End Computing Consortium for X-ray Spectroscopy (HPC-CONEXS) will develop computational tools to advance the detailed analysis of experimental data. It will also provide resources and training for both experts and non-experts to further enhance the synergy between experiment and theory ensuring maximum impact from the UK's research and investment in this area.

科学的突破与技术发展密切相关，这使得物质可以提高细节水平。一个主要的例子是飞秒激光器的发展，它打开了超快光谱的领域。这对我们对材料中化学反应，生物学功能和相变的理解产生了巨大影响，因为它们的能力实时探测了这些不同类型的系统内的核运动。 X射线科学的一场现代革命正在进行中，它出现了能够提供高毛力的X射线脉冲的工具。英国通过钻石光源，对欧洲X-Fel和世界领先的研究小组的投资处于这些实验性努力的最前沿。至关重要的是，X射线光谱可观察物的复杂性质和高信息上下文意味着需要实验和理论之间的强大协同作用。自2019年以来，X射线光谱的协作网络（Conex，EP/S022058/1）在X射线光谱领域建立了一个强大的社区，由600多名研究人员组成，主要重点是实验和理论之间强烈的协同作用。通过提供对最先进的计算设施的访问，英国的X射线光谱学高端计算联盟（HPC-Conexs）将开发计算工具，以推动对实验数据的详细分析。它还将为专家和非专家提供资源和培训，以进一步增强实验与理论之间的协同作用，以确保英国对该领域的研究和投资的最大影响。

项目成果

Uncertainty quantification of spectral predictions using deep neural networks.

使用深度神经网络对光谱预测的不确定性进行量化。

• DOI: 10.1039/d3cc01988h
• 发表时间: 2023
• 期刊: Chemical communications (Cambridge, England)
• 作者: Verma S

Towards the automated extraction of structural information from X-ray absorption spectra

从 X 射线吸收光谱中自动提取结构信息

• DOI: 10.1039/d3dd00101f
• 发表时间: 2023
• 期刊: Digital Discovery
• 作者: David T

Partial Density of States Representation for Accurate Deep Neural Network Predictions of X-ray Spectra

X 射线光谱精确深度神经网络预测的部分态密度表示

• DOI: 10.26434/chemrxiv-2024-bbrgt
• 发表时间: 2024
• 作者: Middleton C