Deuterium and light hydrogen nuclei differ by a neutron. I would not expect much change in the pseudopotential, or any electronic properties you can calculate with siesta itself.
Emilio > On Jul 4, 2017, at 8:08 AM, Marco Fronzi <marco.fro...@gmail.com> wrote: > > Hi everyone, > > I would like to calculate the deuterium adsorption energy on diamond. > However, I am not sure how to setup the input parameters or generate a > pseudopotential (if this is possible). Does anyone have experience on this? > Also, can DFT catch the absorption energy difference between deuterium and > hydrogen adsorption? > > Thanks, > > Marco -- Emilio Artacho CIC nanoGUNE Consolider, and Cavendish Laboratory, University of Cambridge Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain, e.arta...@nanogune.eu, +34 943 574039, http://theory.nanogune.eu
