Bayesian active learning with SSCHA predicts phase transitions in materials like CsPbI3 using only 50-256 first-principles calculations.
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cond-mat.mtrl-sci 2years
2026 2verdicts
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X-ray SHG in diamond becomes bulk-dominated by 1000 eV as the quadrupole response grows, with highest surface sensitivity near the carbon K-edge.
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Predicting challenging phase transitions with Bayesian active learning
Bayesian active learning with SSCHA predicts phase transitions in materials like CsPbI3 using only 50-256 first-principles calculations.
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The Surface Sensitivity of X-ray Second Harmonic Generation as a Function of Energy
X-ray SHG in diamond becomes bulk-dominated by 1000 eV as the quadrupole response grows, with highest surface sensitivity near the carbon K-edge.