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 10
SCF radius convergence test with FEFF calculations for Ni, Fe and Pd foils. The convergence values start for clusters around above 100 atoms.

JOURNAL OF
SYNCHROTRON
RADIATION

ISSN: 1600-5775

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

https://doi.org/10.1107/S1600577526006430

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