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Galore: Broadening and weighting for simulation of photoelectron spectroscopy

DOI: 10.21105/joss.00773 DOI Help

Authors: Adam J. Jackson (University College London) , Alex M. Ganose (University College London; Diamond Light Source) , Anna Regoutz (Imperial College London) , Russell G. Egdell (University of Oxford) , David O. Scanlon (University College London; Diamond Light Source; Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Journal Of Open Source Software , VOL 3

State: Published (Approved)
Published: June 2018

Open Access Open Access

Abstract: Galore simplifies and automates the process of simulating photoelectron spectra from ab initio calculations. This replaces the tedious process of extracting and interpolating crosssectional weights from reference data and generates tabulated data or publication-ready plots as needed. The broadening tools may also be used to obtain realistic simulated spectra from a theoretical set of discrete lines (e.g. infrared or Raman spectroscopy).

Subject Areas: Information and Communication Technology

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