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Results tagged with density-functional-theory
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user 9885
For questions about simulations using Density Functional Theory.
3
votes
0
answers
11
views
Ideas to obtain projection matrix Amn(K) from QE
in a nutshell, I want to have access to the projection matrix that QE uses to calculate the orbital contributions/weights for each n and k (with &PROJWFC). Knowing that $w_{n,\mathbf{k},\alpha} = |A^\ …
- 103
1
vote
0
answers
28
views
Electrostatic potential over the whole BZ from ab-initio calculation
I am interested in knowing the electrostatic potential in specific regions of the Brillouin zone of an ab initio calculation where an external electric field was applied to a bilayer system perpendicu …
- 103
2
votes
0
answers
26
views
Layer charge transfer and Interlayer coupling
I am studying TMD bilayers. I am interested in the interlayer coupling between them. I am applying an electric field to two different cases, one with an interlayer spacing (ILS) that is x times smalle …
- 103
4
votes
1
answer
174
views
Is it neccessary to apply dipole corrections in TMD bilayers?
I am at the beginning of my PhD and I just learned about the dipole correction in ab-initio calculations. I have seen that it is used mainly when an electric field is applied to a system. But I have a …
- 103