|
|
|
###### Perform calculations {#perform_calculations}
|
|
|
|
# Perform calculations
|
|
|
|
|
|
|
|
##### Basic Electronic Structure calculations {#basic_electronic_structure_calculations}
|
|
|
|
## Basic Electronic Structure calculations
|
|
|
|
|
|
|
|
In this section, basic and very common functionalities of the KKR code
|
|
|
|
are described. Each topic is explained in terms of a prototype example.
|
|
|
|
After following them one by one, you should be well prepared to perform
|
|
|
|
your first own calculations.
|
|
|
|
|
|
|
|
` - `[`Performing`` ``a`` ``first`` ``self-consistent`` ``calculation`](Self-consistency "wikilink")` (at the example of fcc-Cu)`\
|
|
|
|
` - `[`Density`` ``of`` ``states`](Density_of_states "wikilink")\
|
|
|
|
` - `[`More`` ``atoms`` ``in`` ``the`` ``unit`` ``cell`](More_atoms_in_the_unit_cell "wikilink")` (at the example of Si and CrTe)`\
|
|
|
|
` - `[`Magnetic`` ``systems`](Magnetic_systems "wikilink")` (at the example of bcc-Fe)`\
|
|
|
|
` - `[`2D-slab`` ``and`` ``screened`` ``KKR`` ``method`](slab_calculations "wikilink")` (at the example of a Cu(111) slab)`
|
|
|
|
- [Performing a first self-consistent calculation](Self-consistency) (at the example of fcc-Cu)
|
|
|
|
- [Density of states](Density_of_states)
|
|
|
|
- [More atoms in the unit cell](More_atoms_in_the_unit_cell) (at the example of Si and CrTe)
|
|
|
|
- [Magnetic systems](Magnetic_systems) (at the example of bcc-Fe)
|
|
|
|
- [2D-slab and screened KKR method](slab_calculations) (at the example of a Cu(111) slab)
|
|
|
|
|
|
|
|
##### Special and Advanced topics {#special_and_advanced_topics}
|
|
|
|
## Special and Advanced topics
|
|
|
|
|
|
|
|
After having learned the basics, some additional topics are given below.
|
|
|
|
|
|
|
|
` - `[`QDOS`](QDOS "wikilink")\
|
|
|
|
` - `[`calculation`` ``of`` ``spin`` ``texture`](calculation_of_spin_texture "wikilink")\
|
|
|
|
` - `[`Coherent`` ``potential`` ``approximation`` ``for`` ``alloys`](CPA "wikilink")\
|
|
|
|
` - `[`Semi-core`` ``technique`](semi-core "wikilink")\
|
|
|
|
` - `[`Exchange-correlation`` ``functional`](Exchange-correlation_functional "wikilink")\
|
|
|
|
` - `[`GGA`](GGA "wikilink")\
|
|
|
|
` - `[`LDA+U`](LDA+U "wikilink")\
|
|
|
|
` - `[`Spin-orbit`` ``coupling`](SOC "wikilink")\
|
|
|
|
` - `[`Decimation`` ``technique`` ``for`` ``half-infinite`` ``slabs`](deci "wikilink")\
|
|
|
|
` - `[`Fermi`` ``surface`` ``calculation`](Fermi_surface_calculation "wikilink")\
|
|
|
|
` - `[`Atmoic`` ``sphere`` ``approximation`` ``(ASA)`](ASA "wikilink")\
|
|
|
|
` - `[`Correction`` ``of`` ``the`` ``Fermi`` ``energy`` ``using`` ``Lloyd's`` ``formula`](Lloyd "wikilink")\
|
|
|
|
` - `[`Magnetic`` ``exchange`` ``interactions`](JijDij "wikilink")\
|
|
|
|
` - `[`Simulate`` ``ASA`` ``within`` ``new`` ``solver`](simulasa "wikilink")\
|
|
|
|
` - `[`Virtual`` ``crystal`` ``approximation`](VCA "wikilink") |
|
|
|
- [QDOS](QDOS)
|
|
|
|
- [calculation of spin texture](calculation_of_spin_texture)
|
|
|
|
- [Coherent potential approximation for alloys](CPA)
|
|
|
|
- [Semi-core technique](semi-core)
|
|
|
|
- [Exchange-correlation functional](Exchange-correlation_functional)
|
|
|
|
- [GGA](GGA)
|
|
|
|
- [LDA+U](LDA+U)
|
|
|
|
- [Spin-orbit coupling](SOC)
|
|
|
|
- [Decimation technique for half-infinite slabs](deci)
|
|
|
|
- [Fermi surface calculation](Fermi_surface_calculation)
|
|
|
|
- [Atmoic sphere approximation (ASA)](ASA)
|
|
|
|
- [Correction of the Fermi energy using Lloyd's formula](Lloyd)
|
|
|
|
- [Magnetic exchange interactions](JijDij)
|
|
|
|
- [Simulate ASA within new solver](simulasa)
|
|
|
|
- [Virtual crystal approximation](VCA) |
