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Bayesian Integration for Hamiltonian Parameters of X-ray Photoemission and Absorption Spectroscopy
Journal of the Physical Society of Japan ( IF 1.5 ) Pub Date : 2021-02-03 , DOI: 10.7566/jpsj.90.034703
Yuichi Yokoyama 1 , Takayuki Uozumi 2 , Kenji Nagata 3 , Masato Okada 3, 4 , Masaichiro Mizumaki 1
Affiliation  

X-ray photoemission spectroscopy (XPS) and X-ray absorption spectroscopy (XAS) are powerful techniques for revealing Hamiltonian parameters in strongly correlated electron systems. XPS and XAS spectra contain complementary information about the electronic states, meaning that the integrated analysis of XPS and XAS is important for examining the Hamiltonian parameters. In previous research, integrated analysis based on physical knowledge was applied to XPS and XAS. In this paper, we propose Bayesian integration, a framework for integrating XPS and XAS, and demonstrated that it can improve the estimation accuracy and extract information from the spectra with poor S/N ratio. Bayesian integration enables us to estimate the unified Hamiltonian from various measurements and to approach the true electronic structures of materials.

中文翻译:

X射线光发射和吸收光谱的哈密顿参数的贝叶斯积分

X射线光发射光谱(XPS)和X射线吸收光谱(XAS)是揭示强相关电子系统中哈密顿量参数的强大技术。XPS和XAS光谱包含有关电子态的补充信息,这意味着XPS和XAS的集成分析对于检查哈密顿量参数非常重要。在先前的研究中,基于物理知识的综合分析被应用于XPS和XAS。在本文中,我们提出了贝叶斯积分(一种将XPS和XAS集成的框架),并证明了它可以提高估计精度,并从信噪比低的光谱中提取信息。贝叶斯积分使我们能够从各种测量中估计统一的哈密顿量,并逼近材料的真实电子结构。
更新日期:2021-02-03
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