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Spectroscopy Simulation (2 sub-skills: raman-ir, xas-xanes)
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Based on SOC occupation classification
| name | spectroscopy |
| description | Spectroscopy Simulation (2 sub-skills: raman-ir, xas-xanes) |
Skills for computing spectroscopic observables from first principles: vibrational spectra (IR, Raman) and core-level X-ray absorption spectra (XAS/XANES). These connect atomistic simulations to experimental measurements.
| Skill | Path | Description |
|---|---|---|
| Raman & IR Spectroscopy | raman-ir/ | Compute infrared and Raman spectra from Gamma-point phonons. Uses QE ph.x or MACE + finite differences. Includes Born effective charges, dielectric tensors, and Lorentzian broadening. |
| XAS/XANES Spectroscopy | xas-xanes/ | Simulate X-ray absorption near-edge structure using QE xspectra.x. Core-hole pseudopotential approach for K-edge and L-edge spectra. |
pw.x or MACE.xspectra.x for absorption cross-section.# QE binaries: pw.x, ph.x, pp.x, dynmat.x, xspectra.x
# Python: ase, pymatgen, phonopy (pip install phonopy), numpy, scipy, matplotlib
# MACE: mace-torch (for finite-difference approach)
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