GW calculations for supercells

Submitted by Chandrima on Fri, 01/17/2014 - 12:04


I have just got myself registered to this forum and am considering GW calculations for larger heterostructure supercell calculations. Could you please let me know what is sort of the limiting supercell size that would be doable ?


jdeslip's picture

Submitted by jdeslip on Wed, 01/22/2014 - 11:36

This depends on a lot on your computing resources. For large HPC systems, the practical limits right now are in the order of a few hundred atoms.