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Web‐CONEXS: an inroad to theoretical X‐ray absorption spectroscopy.

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Title: Web‐CONEXS: an inroad to theoretical X‐ray absorption spectroscopy.
Authors: Elliott, Joshua D.1 (AUTHOR) joshua.elliott@diamond.ac.uk, Rogalev, Victor1 (AUTHOR), Wilson, Nigel1 (AUTHOR), Duta, Mihai1 (AUTHOR), Reynolds, Christopher J.1 (AUTHOR), Filik, Jacob1 (AUTHOR), Penfold, Thomas J.2 (AUTHOR) tom.penfold@newcastle.ac.uk, Diaz-Moreno, Sofia1 (AUTHOR) sofia.diaz-moreno@diamond.ac.uk
Source: Journal of Synchrotron Radiation. Sep2024, Vol. 31 Issue 5, p1276-1284. 9p.
Subjects: Remote computing, X-ray absorption near edge structure, Density functional theory, Emission spectroscopy, Perturbation theory
Abstract: Accurate analysis of the rich information contained within X‐ray spectra usually calls for detailed electronic structure theory simulations. However, density functional theory (DFT), time‐dependent DFT and many‐body perturbation theory calculations increasingly require the use of advanced codes running on high‐performance computing (HPC) facilities. Consequently, many researchers who would like to augment their experimental work with such simulations are hampered by the compounding of nontrivial knowledge requirements, specialist training and significant time investment. To this end, we present Web‐CONEXS, an intuitive graphical web application for democratizing electronic structure theory simulations. Web‐CONEXS generates and submits simulation workflows for theoretical X‐ray absorption and X‐ray emission spectroscopy to a remote computing cluster. In the present form, Web‐CONEXS interfaces with three software packages: ORCA, FDMNES and Quantum ESPRESSO, and an extensive materials database courtesy of the Materials Project API. These software packages have been selected to model diverse materials and properties. Web‐CONEXS has been conceived with the novice user in mind; job submission is limited to a subset of simulation parameters. This ensures that much of the simulation complexity is lifted and preliminary theoretical results are generated faster. Web‐CONEXS can be leveraged to support beam time proposals and serve as a platform for preliminary analysis of experimental data. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Synchrotron Radiation is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Web‐CONEXS: an inroad to theoretical X‐ray absorption spectroscopy.
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  Data: <searchLink fieldCode="AR" term="%22Elliott%2C+Joshua+D%2E%22">Elliott, Joshua D.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> joshua.elliott@diamond.ac.uk</i><br /><searchLink fieldCode="AR" term="%22Rogalev%2C+Victor%22">Rogalev, Victor</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wilson%2C+Nigel%22">Wilson, Nigel</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Duta%2C+Mihai%22">Duta, Mihai</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Reynolds%2C+Christopher+J%2E%22">Reynolds, Christopher J.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Filik%2C+Jacob%22">Filik, Jacob</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Penfold%2C+Thomas+J%2E%22">Penfold, Thomas J.</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> tom.penfold@newcastle.ac.uk</i><br /><searchLink fieldCode="AR" term="%22Diaz-Moreno%2C+Sofia%22">Diaz-Moreno, Sofia</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> sofia.diaz-moreno@diamond.ac.uk</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Synchrotron+Radiation%22">Journal of Synchrotron Radiation</searchLink>. Sep2024, Vol. 31 Issue 5, p1276-1284. 9p.
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  Data: <searchLink fieldCode="DE" term="%22Remote+computing%22">Remote computing</searchLink><br /><searchLink fieldCode="DE" term="%22X-ray+absorption+near+edge+structure%22">X-ray absorption near edge structure</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Emission+spectroscopy%22">Emission spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Perturbation+theory%22">Perturbation theory</searchLink>
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  Label: Abstract
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  Data: Accurate analysis of the rich information contained within X‐ray spectra usually calls for detailed electronic structure theory simulations. However, density functional theory (DFT), time‐dependent DFT and many‐body perturbation theory calculations increasingly require the use of advanced codes running on high‐performance computing (HPC) facilities. Consequently, many researchers who would like to augment their experimental work with such simulations are hampered by the compounding of nontrivial knowledge requirements, specialist training and significant time investment. To this end, we present Web‐CONEXS, an intuitive graphical web application for democratizing electronic structure theory simulations. Web‐CONEXS generates and submits simulation workflows for theoretical X‐ray absorption and X‐ray emission spectroscopy to a remote computing cluster. In the present form, Web‐CONEXS interfaces with three software packages: ORCA, FDMNES and Quantum ESPRESSO, and an extensive materials database courtesy of the Materials Project API. These software packages have been selected to model diverse materials and properties. Web‐CONEXS has been conceived with the novice user in mind; job submission is limited to a subset of simulation parameters. This ensures that much of the simulation complexity is lifted and preliminary theoretical results are generated faster. Web‐CONEXS can be leveraged to support beam time proposals and serve as a platform for preliminary analysis of experimental data. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
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  Data: <i>Copyright of Journal of Synchrotron Radiation is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1107/S1600577524005630
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      – Code: eng
        Text: English
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        PageCount: 9
        StartPage: 1276
    Subjects:
      – SubjectFull: Remote computing
        Type: general
      – SubjectFull: X-ray absorption near edge structure
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Emission spectroscopy
        Type: general
      – SubjectFull: Perturbation theory
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      – TitleFull: Web‐CONEXS: an inroad to theoretical X‐ray absorption spectroscopy.
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            NameFull: Elliott, Joshua D.
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            – D: 01
              M: 09
              Text: Sep2024
              Type: published
              Y: 2024
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