Fine-tuning ab initio XANES spectra calculations using the Bayesian optimization algorithm

Sapronov, A.A.; Doronkin, D.E.; Grunwaldt, J.-D.

doi:10.1107/S1600577526006430

Figure 4
Effect of E_scaling and many-pole approximation on the FEFF simulation spectra with BO optimization using the L2 normalized distance objective function. The color legend in the top view applies to the two other views.

JOURNAL OF
SYNCHROTRON
RADIATION

ISSN: 1600-5775

Volume 33| Part 5| September 2026| Pages 1455-1466

https://doi.org/10.1107/S1600577526006430

Open

access