Hello everyone,
I am new to VASP and the GW approximation and I would like to ask for some advice regarding practical GW computations in 2D semimetal systems, which in my case, for now, only consist of water molecules under high pressures. I intend to compute band structures and gaps with a system size ranging from 100 to 300 molecules, and I plan to use a hybrid functional as a level of theory to improve upon. Naturally, I will have to include very large vacuum regions in my simulations, hence I am a bit uncertain about the feasibility w.r.t. to commutation resources. Therefore, before starting I would like to ask for advice, regarding suitable starting settings - like specific GW algorithm, number of included bands and so on. Besides this specific system, I would be grateful for any experiences regarding 2D systems and GW.
Thank you for your help!