Difference between revisions of "Calculating optical spectra including excitonic effects: a step-by-step guide"
Jump to navigation
Jump to search
| Line 4: | Line 4: | ||
Specifically we will use [[Bulk material: h-BN|bulk h-BN]] as an example. | Specifically we will use [[Bulk material: h-BN|bulk h-BN]] as an example. | ||
[[File:HBN-bulk-3x3-annotated.png|x200px|Atomic structure of bulk hBN]] | [[File:HBN-bulk-3x3-annotated.png|x200px|center|Atomic structure of bulk hBN]] | ||
Before starting, you need to obtain the tarballs for hBN. See instructions on the [[Tutorials|main tutorials page]]. | Before starting, you need to obtain the tarballs for hBN. See instructions on the [[Tutorials|main tutorials page]]. | ||
| Line 12: | Line 12: | ||
The target quantity in a Bethe-Salpeter calculation is the macroscopic dielectric matrix ε<sub>M</sub>. The following quantities/steps are needed to obtain ε<sub>M</sub>: | The target quantity in a Bethe-Salpeter calculation is the macroscopic dielectric matrix ε<sub>M</sub>. The following quantities/steps are needed to obtain ε<sub>M</sub>: | ||
[[File:Scheme1.png|500px| | [[File:Scheme1.png|500px|center|BSE calculation scheme]] | ||
The optical absorption spectrum corresponds to Imε<sub>M</sub>(ω). | The optical absorption spectrum corresponds to Imε<sub>M</sub>(ω). | ||
Revision as of 14:13, 17 April 2017
WORK IN PROGRESS - by Myrta Grüning
This tutorial guides you through the workflow of a calculation of the optical spectrum of a given material by solving the Bethe-Salpeter equation. Specifically we will use bulk h-BN as an example.
Before starting, you need to obtain the tarballs for hBN. See instructions on the main tutorials page.
The target quantity in a Bethe-Salpeter calculation is the macroscopic dielectric matrix εM. The following quantities/steps are needed to obtain εM:
The optical absorption spectrum corresponds to ImεM(ω).
Following this scheme we go through the flow of a calculation: