QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Jahanzaib on March 26, 2023, 16:50

Title: Medium basis set for PseudoDojo Pseudopotentials
Post by: Jahanzaib on March 26, 2023, 16:50

Hello Expert.

I am interested to understand the medium basis set for PseudoDojo Pseudopotentials. What is medium basis set ? I studied but I am confused. Could any one guide me about "medium basis set for Pseudo Dojo Pseudopetential?

Title: Re: Medium basis set for PseudoDojo Pseudopotentials
Post by: AsifShah on March 27, 2023, 10:11

This is just a basis set created by QATK to optimize for speed and accuracy in DFT calculations. You can look at the paper "QuantumATK: an integrated platform of electronic and atomic-scale modelling tools"

Title: Re: Medium basis set for PseudoDojo Pseudopotentials
Post by: Ulrik G. Vej-Hansen on March 28, 2023, 15:07

You may also consult the documentation page describing the various pseudopotentials and basis sets available in QuantumATK: https://docs.quantumatk.com/manual/technicalnotes/atk_pseudo_basis/atk_pseudo_basis.html