网络-CONEXS:理论X射线吸收光谱学的入门
Joshua D Elliott1, Victor Rogalev1, Nigel Wilson1
1Diamond Light Source, Harwell Science and Innovation Park, Didcot, Oxfordshire OX11 8UQ, United Kingdom.
Journal of synchrotron radiation
|August 1, 2024
概括
Web-CONEXS简化了复杂的电子结构理论模拟用于X射线光谱学. 这个网络应用程序使访问民主化,使研究人员能够在没有广泛的培训或计算资源的情况下快速获得理论结果.
科学领域:
- 计算材料科学 计算材料科学
- 频谱学是一种光谱学.
- 电子结构理论 电子结构理论
背景情况:
- 精确的X射线光谱分析依赖于先进的电子结构理论.
- 像DFT和多体扰动理论这样的方法需要大量的计算资源 (HPC) 和专业知识.
- 研究人员因复杂的知识,培训和时间投资而面临障碍.
研究的目的:
- 为了介绍Web-CONEXS,一个直观的图形网络应用程序.
- 为了使电子结构理论模拟用于X射线光谱学的民主化.
- 降低实验人员进行理论模拟的障碍.
主要方法:
- Web-CONEXS生成并提交用于X射线吸收和辐射光谱的模拟工作流.
- 它与ORCA,FDMNES和量子ESPRESSO进行接口.
- 使用材料项目API进行广泛的材料数据库.
主要成果:
- Web-CONEXS通过限制新手用户的参数来简化工作提交.
- 它加速了初步理论结果的生成.
- 该应用程序有效地消除了模拟复杂性的大部分.
结论:
- 网络-CONEXS使X射线光谱学的电子结构理论民主化.
- 它作为一个有价值的工具来支持光束时间建议.
- 为实验数据的初步分析提供了一个平台.
相关概念视频
Atomic Spectroscopy: Absorption, Emission, and Fluorescence
844
Atomic spectroscopy is a vital tool in elemental analysis, both qualitatively and quantitatively. It can be broadly divided into optical spectroscopy, mass spectroscopy, and X-ray spectroscopy methods. The optical spectroscopic methods are atomic absorption spectroscopy (AAS), atomic emission spectroscopy (AES), and atomic fluorescence spectroscopy (AFS). The first step in all three methods is atomization, where the solid, liquid, or solution-phase samples are converted into gas-phase atoms and...
844
Attenuated Total Reflectance (ATR) Infrared Spectroscopy: Overview
317
Attenuated total reflectance (ATR) infrared spectroscopy is a powerful analytical technique used to study the composition of materials. It is widely employed in chemistry, materials science, forensic science, and other fields where sample characterization is required. ATR has several advantages over traditional transmission IR spectroscopy, including the requirement of little to no sample preparation and the ability to analyze a wide range of samples.
The ATR process begins by directing a beam...
The ATR process begins by directing a beam...
317
Atomic Absorption Spectroscopy: Overview
1.7K
Atomic absorption spectroscopy (AAS) is a technique used to analyze elements by measuring electromagnetic radiation (EMR) absorbed by atoms, which causes them to transition to a higher-energy orbit. The most crucial step in AAS is atomization, where the analyte is converted into gas-phase atoms, typically through a flame or furnace. Some of these atoms become thermally excited in the flame, while most remain in the ground state.
When irradiated by EMR of a particular wavelength, these...
When irradiated by EMR of a particular wavelength, these...
1.7K
Atomic Absorption Spectroscopy: Interference
719
Interference leads to systematic error in atomic absorption (AA) measurements by enhancing or diminishing the analytical signal or the background. These interferences can be grouped into three main categories: spectral interference, chemical interference, and physical interference.
Spectral interference occurs when signals from other elements or molecules overlap with the analyte signal, falsely elevating or masking the analyte's absorbance. This interference can be corrected using Zeeman,...
Spectral interference occurs when signals from other elements or molecules overlap with the analyte signal, falsely elevating or masking the analyte's absorbance. This interference can be corrected using Zeeman,...
719
Atomic Absorption Spectroscopy: Radiation and Light Sources
376
Atomic absorption spectroscopy (AAS) relies on the Beer-Lambert law, which requires that the radiation source emits a narrow range of wavelengths to match the absorption characteristics of the analyte atom. The primary criteria for choosing an appropriate radiation source in AAS is to provide a precise and intense emission at specific wavelengths that will allow accurate detection of the analyte.
Two common narrow-range 'line' sources used in AAS are hollow-cathode lamps (HCLs) and...
Two common narrow-range 'line' sources used in AAS are hollow-cathode lamps (HCLs) and...
376
Atomic Absorption Spectroscopy: Instrumentation
596
An atomic absorption spectrophotometer (AAS) comprises several components: a radiation source, an atomizer, a monochromator, and a detector. The radiation source can be a hollow-cathode lamp (HCL) or an electrodeless-discharge lamp (EDL), both of which provide a narrow emission line of the required wavelength. However, some instruments use continuum sources and high-resolution monochromators to achieve a narrow range of radiation.
The atomizer used in AAS can be either a flame atomizer or an...
The atomizer used in AAS can be either a flame atomizer or an...
596


