Bethe-Salpeter: Difference between revisions
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* hexagonal BN (on slides only) | * hexagonal BN (on slides only) | ||
==== The material ==== | ==== The material ==== | ||
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* | |width="50%"| | ||
* | '''Bulk hexagonal BN''' | ||
* Plane waves cutoff 40 | * [https://en.wikipedia.org/wiki/Boron_nitride#Hexagonal_form_.28h-BN.29] hexagonal lattice | ||
* Two atoms per cell (16 electrons) | |||
* Lattice constant a = 4.72 [a.u.] c/a= 2.58 | |||
* Plane waves cutoff 40 Rydberg | |||
|width="50%"| [[File:bn.jpg|Band Structure]] | |||
|} | |||
==== Calculate screening ==== | ==== Calculate screening ==== | ||
Revision as of 17:15, 12 March 2017
Header
In this tutorial
subheader
BSE Tutorials at present:
- SiH_4
- Fantastic dimension
- LiF
- you Hydrogen
- GaSb (SOC)
- hexagonal BN (on slides only)
The material
|
Bulk hexagonal BN
|
|
Calculate screening
A key ingredient in the construction of the BS kernel is the screened electron-electron interaction W which is commonly evaluated in the static approximation. yambo -b -F 05_W.in
Steps:
-Calculate screening
-Calculate matrix elements
-Diagonalize Matrix and calculate spectrum
-Visualize/Analyze excitons (with ypp)
-How to Converge
-How to work with SOC