Hi Marco, within the Born-Oppenheimer (SIESTA) hydrogen and deuterium have the same pseudopotential.
Isotope effects come from the change of mass affecting the zero point vibrational energy and the thermal occupation of vibrational modes. The most efficient (standard) way to study isotope effects is statistical thermodynamics using DFT vibrational frequencies. For MD calculations (which will take much more effort to capture these small effects) you can set the atomic mass in SIESTA using the %block AtomicMass. See the manual for details. Good success, Ulrich. From: Marco Fronzi <[email protected]> To: <[email protected]> Sent: 04.07.2017 8:08 Subject: [SIESTA-L] isotope effect 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 ------------------------------------------------- Max-Planck-Institut für Eisenforschung GmbH Max-Planck-Straße 1 D-40237 Düsseldorf Handelsregister B 2533 Amtsgericht Düsseldorf Geschäftsführung Prof. Dr. Gerhard Dehm Prof. Dr. Jörg Neugebauer Prof. Dr. Dierk Raabe Dr. Kai de Weldige Ust.-Id.-Nr.: DE 11 93 58 514 Steuernummer: 105 5891 1000 Please consider that invitations and e-mails of our institute are only valid if they end with …@mpie.de. If you are not sure of the validity please contact [email protected] Bitte beachten Sie, dass Einladungen zu Veranstaltungen und E-Mails aus unserem Haus nur mit der Endung …@mpie.de gültig sind. In Zweifelsfällen wenden Sie sich bitte an [email protected] -------------------------------------------------
