Multi-code Benchmark on Simulated Ti K-edge X-ray Absorption Spectra of Ti-O Compounds
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arXiv
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2023
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| _version_ | 1866913191972306944 |
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| author | Meng, Fanchen Maurer, Benedikt Peschel, Fabian Selcuk, Sencer Hybertsen, Mark Qu, Xiaohui Vorwerk, Christian Draxl, Claudia Vinson, John Lu, Deyu |
| author_facet | Meng, Fanchen Maurer, Benedikt Peschel, Fabian Selcuk, Sencer Hybertsen, Mark Qu, Xiaohui Vorwerk, Christian Draxl, Claudia Vinson, John Lu, Deyu |
| contents | X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulated XAS has been widely used as a powerful tool to interpret experimental spectra and draw physical insights. Recently, there has also been growing interest in building computational XAS databases to enable data analytics and machine learning applications. However, there are non-trivial differences among commonly used XAS simulation codes, both in underlying theoretical formalism and in technical implementation. Reliable and reproducible computational XAS databases require systematic benchmark studies. In this work, we benchmarked Ti K-edge XAS simulations of ten representative Ti-O binary compounds, which we refer to as the Ti-O-10 dataset, using three state-of-the-art codes: xspectra, ocean and exciting. We systematically studied the convergence behavior with respect to the input parameters and developed a workflow to automate and standardize the calculations to ensure converged spectra. Our benchmark comparison shows: (1) the two Bethe-Salpeter equation (BSE) codes (ocean and exciting) have excellent agreement in the energy range studied (up to 35 eV above the onset) with an average Spearman's rank correlation score of 0.998; (2) good agreement is obtained between the core-hole potential code (xspectra) and BSE codes (ocean and exciting) with an average Spearman's rank correlation score of 0.990. Our benchmark study provides important standards for first-principles XAS simulations with broad impact in data-driven XAS analysis. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2303_17089 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Multi-code Benchmark on Simulated Ti K-edge X-ray Absorption Spectra of Ti-O Compounds Meng, Fanchen Maurer, Benedikt Peschel, Fabian Selcuk, Sencer Hybertsen, Mark Qu, Xiaohui Vorwerk, Christian Draxl, Claudia Vinson, John Lu, Deyu Materials Science X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulated XAS has been widely used as a powerful tool to interpret experimental spectra and draw physical insights. Recently, there has also been growing interest in building computational XAS databases to enable data analytics and machine learning applications. However, there are non-trivial differences among commonly used XAS simulation codes, both in underlying theoretical formalism and in technical implementation. Reliable and reproducible computational XAS databases require systematic benchmark studies. In this work, we benchmarked Ti K-edge XAS simulations of ten representative Ti-O binary compounds, which we refer to as the Ti-O-10 dataset, using three state-of-the-art codes: xspectra, ocean and exciting. We systematically studied the convergence behavior with respect to the input parameters and developed a workflow to automate and standardize the calculations to ensure converged spectra. Our benchmark comparison shows: (1) the two Bethe-Salpeter equation (BSE) codes (ocean and exciting) have excellent agreement in the energy range studied (up to 35 eV above the onset) with an average Spearman's rank correlation score of 0.998; (2) good agreement is obtained between the core-hole potential code (xspectra) and BSE codes (ocean and exciting) with an average Spearman's rank correlation score of 0.990. Our benchmark study provides important standards for first-principles XAS simulations with broad impact in data-driven XAS analysis. |
| title | Multi-code Benchmark on Simulated Ti K-edge X-ray Absorption Spectra of Ti-O Compounds |
| topic | Materials Science |
| url | https://arxiv.org/abs/2303.17089 |