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.

科学突破与技术发展密切相关，这使得对物质的测量变得更加详细。一个最好的例子是飞秒激光的发展，它开辟了超快光谱学的领域。这对我们对化学反应、生物功能和材料中的相变的理解产生了巨大的影响，因为它们能够实时探测这些不同类型系统中的核运动。随着能够提供高亮度超短X射线脉冲的工具的出现，X射线科学正在进行一场现代革命。通过钻石光源，英国对欧洲X-FEL和世界领先的研究小组的投资走在了这些实验努力的前沿。至关重要的是，X射线光谱观测数据的复杂性和高信息量意味着实验和理论之间需要很强的协同性。自2019年以来，X射线光谱学协作网络(CONEXS，EP/S022058/1)已经在X射线光谱学领域建立了一个由600多名研究人员组成的强大社区，主要重点是培养实验和理论之间的强大协同。通过提供对最先进的计算设施的访问，英国X射线光谱分析高端计算联盟(HPC-CONEXS)将开发计算工具，以推进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，以进一步加强实验和理论之间的协同作用，确保英国在这一领域的研究和投资产生最大影响。

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