GW question

[xjxiao]

Dear all,
1.When calculating GW+BSE with yambo, can bilayer thin film materials be considered? Can interlayer van der Waals corrections be taken into account?

2.If there are no experimental measurements for reference, is there a way for me to know if the bandgap calculated using GW is reliable?

Thanks in advance.
Best,
Xiao

[Daniele Varsano]

Dear Xiao,

1) Yes, you can consider bilayers. About VdW interaction, it is important to consider it at DFT level when you obtain your structure. No other requirements are needed for the Yambo calculation.

2) If you do the calculations carefully, you have your best estimation of the gap at GW level. This, does not mean that it will match the expeirments.

Best,
Daniele