Published July 8, 2023 | Version v1.0.3
Software Open

Reaction-coordinate driven Kohn-Sham orbital characterisation for CO adsorption trajectories source code

Creators

  • 1. Eindhoven University of Technology

Description

Bachelor End Project source code. This includes files for automated DFT calculations and their visualization. The final products are videos showing the change of DOS and COHP for linear adsorption trajectories for CO.

Files

joerivan/BEP-v1.0.3.zip

Files (137.1 kB)

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Additional details

Related works

Is supplement to
https://github.com/joerivan/BEP/tree/v1.0.3 (URL)