Accelerating GW in 2D systems: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
| Line 13: | Line 13: | ||
The method makes use of a truncated Coulomb potential in a slab geometry: | The method makes use of a truncated Coulomb potential in a slab geometry: | ||
<math>V_G(q)=\frac{4\pi}{\vert q+G \vert^2}[1-e^{-\vert q_\parallel+G_\parallel\ | <math>V_G(q)=\frac{4\pi}{\vert q+G \vert^2}[1-e^{-\vert q_\parallel+G_\parallel\ver L/2}cos[(q_z+G_z)L/2}] | ||
</math> | </math> | ||
== Links == | == Links == | ||
Revision as of 14:04, 31 May 2022
Since Yambo v5.1 it is possible to use an algorithm able to accelerate convergences of GW calculations in two-dimensional systems with respect to the k point sampling.
The method is explained in the paper:
Efficient GW calculations in two-dimensional materials through a stochastic integration of the screened potential
A. Guandalini, P. D'Amico, A. Ferretti and D. Varsano
available at the link: https://arxiv.org/abs/2205.11946
The method makes use of a truncated Coulomb potential in a slab geometry:
[math]\displaystyle{ V_G(q)=\frac{4\pi}{\vert q+G \vert^2}[1-e^{-\vert q_\parallel+G_\parallel\ver L/2}cos[(q_z+G_z)L/2}] }[/math]