Work

Galore: Broadening and weighting for simulation of photoelectron spectroscopy

Year: 2018

Type: article

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

Source: The Journal of Open Source Software

DOI: 10.21105/joss.00773

Authors: Adam J Jackson, Alex M Ganose, Anna Regoutz, Russell G. Egdell, David O Scanlon

Institutions: Thomas Young Centre, University College London, Diamond Light Source, Imperial College London, University of Oxford

Language: English

Topic: Electron and X-Ray Spectroscopy Techniques

Subfield: Surfaces, Coatings and Films

Field: Materials Science

Domain: Physical Sciences

Open Access status: diamond

Funders: Diamond Light Source, Imperial College London, Engineering and Physical Sciences Research Council, H2020 European Research Council

Awards: Donor Design for Maximum Mobility TCOs, Design of Mixed Anion Inorganic Semiconductors for Energy Conversion, G7676628138