GW for gated 2D structures
Posted: Mon Jan 30, 2023 3:40 pm
Dear Developers,
I am writing because I am trying to perform GW calculations for gated two-dimensional heterostructures.
In practice would start from QE calculations of two-dimensional heterostructures in field-effect configuration where it is also present a perpendicular electric field which charges my system. The concept and the QE implementation is that present in T. Sohier, Phys. Rev. B 96, 075448 (2017) [https://journals-aps-org.ezproxy.univer ... .96.075448].
My problem concerns the compatibility of such approach with a subsequent GW calculation with yambo. I am saying this because in this approach the key ingredient is a truncated Coulomb interaction in the direction perpendicular to the slab and the presence of the field which is screened by the system itself : the cutoff is on the coulomb kernel, and the potentials are a convolution of the charge densities (atomic or electronic) with this kernel and a "physical window" is defined within which we have our effective 2D system and outside we obtain a kind of mirror image of the physical (Fig. 3 in the paper I cited).
Do you think that a GW calculation is straightforward feasible (of course taking into account all precautions for a lowdimensional systems)? Or some problematics might arise?
Best,
Davide Romanin
I am writing because I am trying to perform GW calculations for gated two-dimensional heterostructures.
In practice would start from QE calculations of two-dimensional heterostructures in field-effect configuration where it is also present a perpendicular electric field which charges my system. The concept and the QE implementation is that present in T. Sohier, Phys. Rev. B 96, 075448 (2017) [https://journals-aps-org.ezproxy.univer ... .96.075448].
My problem concerns the compatibility of such approach with a subsequent GW calculation with yambo. I am saying this because in this approach the key ingredient is a truncated Coulomb interaction in the direction perpendicular to the slab and the presence of the field which is screened by the system itself : the cutoff is on the coulomb kernel, and the potentials are a convolution of the charge densities (atomic or electronic) with this kernel and a "physical window" is defined within which we have our effective 2D system and outside we obtain a kind of mirror image of the physical (Fig. 3 in the paper I cited).
Do you think that a GW calculation is straightforward feasible (of course taking into account all precautions for a lowdimensional systems)? Or some problematics might arise?
Best,
Davide Romanin