Adaptive design of an X-ray magnetic circular dichroism spectroscopy experiment with Gaussian process modelling

作者: Tetsuro Ueno , Hideitsu Hino , Ai Hashimoto , Yasuo Takeichi , Masahiro Sawada

DOI: 10.1038/S41524-017-0057-4

关键词: Adaptive samplingMagnetic momentGaussian processComputational physicsX-ray magnetic circular dichroismMagnetic circular dichroismSpectroscopyData pointWavelengthMaterials science

摘要: … a strong impact on materials research. We propose an adaptive design for spectroscopy experiments … Adaptive sampling of data points with maximum variance of the predicted spectrum …

参考文章(32)
S. S. Dhesi, G. van der Laan, P. Bencok, N. B. Brookes, R. M. Galéra, P. Ohresser, Spin- and orbital-moment compensation in the zero-moment ferromagnetSm0.974Gd0.026Al2 Physical Review B. ,vol. 82, pp. 180402- ,(2010) , 10.1103/PHYSREVB.82.180402
G. Langouche, Yutaka Yoshida, Mössbauer Spectroscopy : tutorial book Springer. ,(2013)
Gustaaf Van Tendeloo, Dirk Van Dyck, Stephen J Pennycook, Handbook of nanoscopy Wiley-VCH. ,(2012)
Stefan Hüfner, Photoelectron Spectroscopy Springer Series in Solid-State Sciences. ,(1996) , 10.1007/978-3-662-03209-1
Christopher K.I. Williams, Francesco Vivarelli, Upper and Lower Bounds on the Learning Curve for Gaussian Processes Machine Learning. ,vol. 40, pp. 77- 102 ,(2000) , 10.1023/A:1007601601278
Atsuto Seko, Atsushi Togo, Hiroyuki Hayashi, Koji Tsuda, Laurent Chaput, Isao Tanaka, Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization Physical Review Letters. ,vol. 115, pp. 205901- 205901 ,(2015) , 10.1103/PHYSREVLETT.115.205901
Blake MacDonald, Pritam Ranjan, Hugh Chipman, GPfit: An R Package for Fitting a Gaussian Process Model to Deterministic Simulator Outputs Journal of Statistical Software. ,vol. 64, pp. 1- 23 ,(2015) , 10.18637/JSS.V064.I12
Gerrit van der Laan, Adriana I. Figueroa, X-ray magnetic circular dichroism-A versatile tool to study magnetism Coordination Chemistry Reviews. ,vol. 277, pp. 95- 129 ,(2014) , 10.1016/J.CCR.2014.03.018
J Stöhr, None, X-ray magnetic circular dichroism spectroscopy of transition metal thin films Journal of Electron Spectroscopy and Related Phenomena. ,vol. 75, pp. 253- 272 ,(1995) , 10.1016/0368-2048(95)02537-5