Fitting benchmarks

Benchmarks with \(\mathrm{WSe}_2\)

Experimental photoemission band mapping data for tungsten diselenide (\(\mathrm{WSe}_2\)) are obtained from either experiment [1] or model-based synthesis [2]. Example scripts are included under the /benchmarks folder of the package.

  1. 01_WSe2_Kpoint.py (link)

Contains a full script with the option to run on the command line for batch fitting photoemission data around the \(K\) point of \(\mathrm{WSe}_2\). The following bash scripts contain numerical experiments for tuning the energy shift hyperparameters associated with each energy band.

  • WSe2_Kpoint_recon_02.sh (link) – energy shift hyperparameter tuning for reconstructing energy band 1-2 of \(\mathrm{WSe}_2\) within the corresponding energy range

  • WSe2_Kpoint_recon_04.sh (link) – energy shift hyperparameter tuning for reconstructing energy band 3-4 of \(\mathrm{WSe}_2\) within the corresponding energy range

  • WSe2_Kpoint_recon_08.sh (link) – energy shift hyperparameter tuning for reconstructing energy band 5-8 of \(\mathrm{WSe}_2\) within the corresponding energy range

  • WSe2_Kpoint_recon_14.sh (link) – energy shift hyperparameter tuning for reconstructing energy band 9-14 of \(\mathrm{WSe}_2\) within the corresponding energy range

  • WSe2_computing_params_tuning.sh (link) – Tuning the task distribution parameters in parallelization (used in [3])

  1. 02_WSe2_Mpoint.py (link)

Contains a full script with the option to run on the command line for batch fitting photoemission data around the \(M\) point of \(\mathrm{WSe}_2\).

  1. 03_WSe2_hsymline.py (link)

Contains a full script with the option to run on the command line for batch fitting photoemission data around the high-symmetry line (HSL) of \(\mathrm{WSe}_2\). The following bash scripts contain numerical experiments for tuning the energy shift hyperparameters associated with each energy band.

  • WSe2_hsymline_recon_02.sh (link) – hyperparameter tuning for reconstructing energy band 1-2 of \(\mathrm{WSe}_2\) within the corresponding energy range

  • WSe2_hsymline_recon_04.sh (link) – hyperparameter tuning for reconstructing energy band 3-4 of \(\mathrm{WSe}_2\) within the corresponding energy range

  • WSe2_hsymline_recon_08.sh (link) – hyperparameter tuning for reconstructing energy band 5-8 of \(\mathrm{WSe}_2\) within the corresponding energy range

  • WSe2_hsymline_recon_14.sh (link) – hyperparameter tuning for reconstructing energy band 9-14 of \(\mathrm{WSe}_2\) within the corresponding energy range

How to use

To execute the script on a local computer, one needs to download the data from the repository pesarxiv. After updating the file address within the Python scripts, they can be executed directly on the command line. For the bash scripts, one needs to change the PYTHONPATH global parameter to the corresponding address on the local computer before execution.

References

[1] J. Maklar et al., A quantitative comparison of time-of-flight momentum microscopes and hemispherical analyzers for time-resolved ARPES experiments, Revivew of Scientific Instruments 91, 123112 (2020).
[2] R. P. Xian, V. Stimper, M. Zacharias, et al., A machine learning route between band mapping and band structure, arXiv:2005.10210.
[3] R. P. Xian, R. Ernstorfer, P. M. Pelz, Scalable multicomponent spectral analysis for high-throughput data annotation, arXiv:2102.05604.