Vacuum spacing in 2D materials

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano

User avatar
Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Vacuum spacing in 2D materials

Post by Daniele Varsano » Tue Nov 02, 2021 5:34 pm

I did this calculation for 9A and 10A obtaining as difference between the gaps 0.01eV, could this be considered converged?
Yes, 0.01eV is on the verge of the precision of a GW calculation.

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

Post Reply