Autonomous atomic Hamiltonian construction and active sampling of X-ray absorption spectroscopy by adversarial Bayesian optimization

Autonomous atomic Hamiltonian construction and active sampling of X-ray absorption spectroscopy by adversarial Bayesian optimization

Abstract X-ray absorption spectroscopy (XAS) is a well-established method for in-depth characterization of electronic structure. In practice hundreds of energy-points should be sampled during the measurements, and most of them are redundant. Additionally, it is also tedious to estimate reasonable pa...

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Bibliographic Details
Main Authors: Yixuan Zhang, Ruiwen Xie, Teng Long, Damian Günzing, Heiko Wende, Katharina J. Ollefs, Hongbin Zhang
Format: Article
Language:English
Published: Nature Portfolio 2023-03-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-023-00994-w

Internet

https://doi.org/10.1038/s41524-023-00994-w

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