[QE-users] Isolation using MT method

[Arvin Kakekhani]

Dear QE community,

If one wants to perform an isolated molecule-in-box calculation using Martyna-Tuckerman method as implemented in QE 6.3, does it in practice matter where the molecule is located inside the box (e.g., center versus boundaries), or the results are independent of this? Also related to this question is there a rule of thumb for estimating the minimum cell size to accurately mimic the ideally isolated molecule, or one needs to run convergence tests for each specific system?

Thanks in advance,
Arvin Kakekhani
Postdoc at the University of Pennsylvania