mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-27 21:55:16 -04:00
19 lines
541 B
Markdown
19 lines
541 B
Markdown
# Electronic-structure Analysis
|
|
|
|
This section collects documentation for analyzing the electronic structure obtained from CP2K
|
|
calculations. These analyses are typically based on Kohn-Sham eigenvalues, occupations,
|
|
wavefunctions, orbital projections, or related post-SCF quantities, and are used to interpret band
|
|
edges, frontier orbitals, metallicity, defect states, orbital character, and related
|
|
electronic-structure features.
|
|
|
|
```{toctree}
|
|
---
|
|
titlesonly:
|
|
maxdepth: 2
|
|
---
|
|
molecular_orbitals
|
|
band/index
|
|
dos
|
|
population/index
|
|
wannier90
|
|
```
|