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Revisions for the referee reports - #13

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@cophus cophus commented Oct 26, 2026

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Revisions addressing the two referee reports for EM000005. Please don't merge until Colin has reviewed it: merging to main creates a Curvenote submission.

Text

  • New sections: thermal vibrations and frozen phonons, and choosing the grid size and sampling (both in inputs.md); inelastic scattering (algorithms.md).
  • Multislice derivation (algorithms.md):
    • envelope function and paraxial approximation stated explicitly
    • propagator derived in Fourier space as the Fresnel propagator, replacing the series derivation
    • "Born approximation" corrected to projection approximation
    • split-step method cited
  • Bloch wave method: rewritten as a first-order matrix ODE solved by diagonalizing the structure matrix, with citations.
  • Complex numbers (math.md): arctan2 explained, products in Cartesian and polar form.
  • Wave aberrations: table of aberration names, spatial and temporal coherence defined.
  • STEM: DPC wording, Nyquist probe step with citation, optics citation for the probe.
  • Citations: 16 added, checked against Crossref.
  • Other fixes:
    • the time-dependent Schrödinger equation was missing its i
    • eq. 1.4 had the wrong units
    • the STEM probe-step equation had the wrong units
    • the 1D inverse Fourier transform had the wrong sign
    • the defocus term in χ(k) had the wrong sign
    • broken cross-references
    • typos

Interactive figures

  • CTF/PSF: PSF scale bar, named aberration sliders, extra aberration sliders.
  • Au TEM imaging: defocus slider starting at Scherzer, 4×4 unit-cell tiling, fix for the last thickness step.
  • STEM convergence:
    • fourth-root intensity scaling so the graphene Bragg disks are visible
    • squeezes the scan axis; without this the notebook crashes with abTEM 1.0.9 (requirements.in does not pin abTEM)
  • 2D FFT:
    • phase colorwheel legend, TODO removed
    • fftshift now runs only over the image axes, so the RGB channels are no longer rolled
  • Placeholders: regenerated for every changed widget.

The changed notebooks were re-executed with abTEM 1.0.9. myst build --site gives no new warnings.

🤖 Generated with Claude Code

cophus and others added 3 commits October 25, 2026 20:22
Changes for the two referee reports:
- New sections on frozen phonons, choosing grid size and sampling,
  and inelastic scattering
- Rewrite the multislice derivation (envelope and paraxial approximation,
  Fourier-space Fresnel propagator, projection approximation, split-step)
- Rewrite the Bloch wave eigenvalue problem as a first-order matrix ODE
- Expand complex numbers (arctan2, products, polar form)
- Define spatial and temporal coherence, add an aberration name table
- Add verified citations and fix DPC, Nyquist and coronavirus wording

Also fixes errors the referees did not raise: missing i in the
time-dependent Schrodinger equation, units of eq. 1.4 and the STEM probe
step, the inverse Fourier transform sign, the defocus sign in chi(k),
broken cross-references, and typos.

Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
- CTF/PSF widget: 20 A scale bar on the PSF, named aberration sliders,
  and sliders for two-fold astigmatism, coma, trefoil and C5
- Au TEM imaging widget: defocus slider (starts at Scherzer, fixed
  aperture) and 4x4 unit cell tiling; fix off-by-one at the last
  thickness step
- STEM convergence widget: fourth-root intensity scaling so graphene
  Bragg disks are visible; squeeze the scan axis, which abTEM 1.0.9
  keeps (the notebook crashed without this)
- 2D FFT widget: phase colorwheel legend, remove the TODO, and shift
  only the image axes so the RGB channels are no longer rolled
- Regenerate the affected placeholder images and describe the new
  controls in the text

Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
…thod

Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
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Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
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