Manual
Shake-up effects:
Shake-up effects in X-ray Absorption Spectroscopy (XAS) arise from the simultaneous excitation of valence electrons during a core-level transition. While these many-body effects manifest as satellite peaks in X-ray photoemission spectroscopy, they represent physics beyond the standard quasiparticle approximation typically used in simulations.
Currently, the shake-up implementation in LightshowAI is validated exclusively for VASP-based simulations of the Ti K-edge in materials featuring a TiO6 octahedral motif, including:
- Perovskites: SrTiO3, CaTiO3, BaTiO3
- TiO2 Polymorphs: Rutile, Anatase, Brookite
- Mixed Oxides: NiTiO3, FeTiO3
Users are advised to exercise caution when applying these corrections to chemical species or simulation frameworks outside of the Ti-VASP model. Comprehensive theoretical details and further benchmarks will be provided in an upcoming manuscript
About
LightshowAI is a web user interface that performs interactive X-ray absorption near edge structure (XANES) spectral analysis. One key utility is to predict XANES spectra from atomic structures using graph neural network models. Currently, the models we provide are OmniXAS models of 3d transition metal (Ti-Cu) K-edge at two levels of theory: FEFF model for all the 8 elements and VASP models for Ti and Cu only. We recommend users of LightshowAI to cite the following references: Benchmark [Phys. Rev. Materials 8, 013801 (2024)], Lightshow [Journal of Open Source Software 8 (87), 5182 (2023)], and OmniXAS [Phys. Rev. Materials 9, 043803 (2025)].
LightshowAI utilizes the Crystal Toolkit developed by the Materials Project (https://github.com/materialsproject/crystaltoolkit) to power its interactive structure visualization capabilities.
Please contact Deyu Lu (dlu@bnl.gov) if you have questions.
Funding Acknowledgment
This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of the Advanced Scientific Computing Research, for the Genesis Mission American Science Cloud project, under Contract No. DE-SC0012704, and Office Basic Energy Sciences, under Award Number FWP PS-030. This research used the Theory and Computation resources of the Center for Functional Nanomaterials (CFN), which is a U.S. Department of Energy Office of Science User Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704. The Software resulted from work developed under a U.S. Government Contract No. DE-SC0012704 and are subject to the following terms: the U.S. Government is granted for itself and others acting on its behalf a paid-up, nonexclusive, irrevocable worldwide license in this computer software and data to reproduce, prepare derivative works, and perform publicly and display publicly.
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THE SOFTWARE IS SUPPLIED "AS IS" WITHOUT WARRANTY OF ANY KIND. THE UNITED STATES, THE UNITED STATES DEPARTMENT OF ENERGY, AND THEIR EMPLOYEES: (1) DISCLAIM ANY WARRANTIES, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO ANY IMPLIED WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE, TITLE OR NON-INFRINGEMENT, (2) DO NOT ASSUME ANY LEGAL LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, OR USEFULNESS OF THE SOFTWARE, (3) DO NOT REPRESENT THAT USE OF THE SOFTWARE WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS, (4) DO NOT WARRANT THAT THE SOFTWARE WILL FUNCTION UNINTERRUPTED, THAT IT IS ERROR-FREE OR THAT ANY ERRORS WILL BE CORRECTED. IN NO EVENT SHALL THE UNITED STATES, THE UNITED STATES DEPARTMENT OF ENERGY, OR THEIR EMPLOYEES BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, CONSEQUENTIAL, SPECIAL OR PUNITIVE DAMAGES OF ANY KIND OR NATURE RESULTING FROM EXERCISE OF THIS LICENSE AGREEMENT OR THE USE OF THE SOFTWARE.
