WSU Carbon Lab · arXiv:2509.01734

CuPc resonant X-ray optical tensors

Bond-traceable NEXAFS tensors from clustered DFT transitions — explore the molecule and measured spectra, then dig into sticks, clusters, and refinement.

Paper Data Atlas CuI Atlas Si dft-learn v1.1

CuPc geometry

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StoBe excitation centers C1–C16 on the publication CuPc geometry.

Measured NEXAFS

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Next: by carbon site · after Gaussian merge · vs experiment.

Oscillator sticks from StoBe transitions: isotropic OS, in-plane xx (= yy), and out-of-plane zz. No cluster Gaussians here — see Clusters for envelopes.

(I) Isotropic OS

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(II) In-plane xx

(III) Out-of-plane zz

Merged Gaussian peaks from Igor pWave1D. Toggle initial vs refined; apply rigidShift for DFT–EXP alignment. Click a peak to list member sticks.

Cluster Gaussians

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Member DFT sticks

Parameter-change matrix from initial vs refined pWave1D: energy, width, MolTensorTheta, and amplitude (paper Figure 7).

Parameter-change matrix

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Energy

Width

Orientation

Amplitude

Per-cluster deltas

Quantitative and bond-traceable resonant X-ray optical tensors of organic molecules

Victor Murcia, Obaid Alqahtani, Harlan Heilman, and Brian A. Collins
arXiv:2509.01734 · PRL 10.1103/rfgg-ffyz · Data carbon-lab/optical-cupc · Software dft-learn v1.1

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BibTeX

@misc{murcia2025quantitativebondtraceableresonantxray,
  title={Quantitative and bond-traceable resonant X-ray optical tensors of organic molecules},
  author={Victor Murcia and Obaid Alqahtani and Harlan Heilman and Brian A. Collins},
  year={2025},
  eprint={2509.01734},
  archivePrefix={arXiv},
  primaryClass={cond-mat.mtrl-sci},
  url={https://arxiv.org/abs/2509.01734},
  doi={10.1103/rfgg-ffyz},
}

@misc{optical_cupc_hf,
  title={optical-cupc: packaged CuPc NEXAFS / DFT / clustering assets},
  author={{WSU Carbon Lab}},
  year={2026},
  howpublished={\url{https://huggingface.co/carbon-lab/optical-cupc}},
  note={Companion data for arXiv:2509.01734},
}

@software{dftlearn_v1_1,
  title = {dft-learn: Machine learning from DFT calculations on organic molecules},
  author = {{WSU Carbon Lab}},
  version = {1.1.0},
  year = {2025},
  url = {https://github.com/WSU-Carbon-Lab/dft-learn},
  note = {Release v1.1, \url{https://github.com/WSU-Carbon-Lab/dft-learn/releases/tag/v1.1}},
}