Bethe-Salpeter: Difference between revisions
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* Lattice constant a = 4.72 [a.u.] c/a= 2.58 | * Lattice constant a = 4.72 [a.u.] c/a= 2.58 | ||
* Plane waves cutoff 40 Rydberg | * Plane waves cutoff 40 Rydberg | ||
|width="50%"| [[File: | |width="50%"| [[File:|Band Structure]] | ||
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==== Calculate screening ==== | ==== Calculate screening ==== | ||
Revision as of 17:46, 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
|
[[File:|Band Structure]] |
Calculate screening
A key ingredient in the construction of the BS kernel in the screeened exchange approximation (sex) is the screened electron-electron interaction W which is commonly evaluated in the static approximation.
Runlevel to be used is yambo -b
Calculate the BS kernel in the SEX (Screened Exchange approximation) in the transitions space
Here we learn how to create the BS kernel in the screened exchange (SEX) approximation which includes both exchange (V) and correlation (-W) terms Runlevel to be used yambo -o b -k sex
Solve the BSE by haydock solver
Runlevel to be used yambo -y h
Solve the BSE by diagonalizing the excitonic matrix
Runlevel to be used yambo -y d
Steps:
-Calculate screening
-Calculate the BS Kernel
-Diagonalize the BS Matrix and calculate spectrum
-Visualize/Analyze excitons (with ypp)
-How to Converge
-How to work with SOC