| ... | @@ -7,28 +7,28 @@ are described. Each topic is explained in terms of a prototype example. |
... | @@ -7,28 +7,28 @@ 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
|
|
After following them one by one, you should be well prepared to perform
|
|
|
your first own calculations.
|
|
your first own calculations.
|
|
|
|
|
|
|
|
- [Performing a first self-consistent calculation](Self-consistency) (at the example of fcc-Cu)
|
|
- [Performing a first self-consistent calculation](jumu/self-consistency) (at the example of fcc-Cu)
|
|
|
- [Density of states](Density_of_states)
|
|
- [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)
|
|
- [More atoms in the unit cell](jumu/more_atoms_in_the_unit_cell) (at the example of Si and CrTe)
|
|
|
- [Magnetic systems](Magnetic_systems) (at the example of bcc-Fe)
|
|
- [Magnetic systems](jumu/magnetic_systems) (at the example of bcc-Fe)
|
|
|
- [2D-slab and screened KKR method](slab_calculations) (at the example of a Cu(111) slab)
|
|
- [2D-slab and screened KKR method](jumu/slab_calculations) (at the example of a Cu(111) slab)
|
|
|
|
|
|
|
|
## Special and Advanced topics
|
|
## Special and Advanced topics
|
|
|
|
|
|
|
|
After having learned the basics, some additional topics are given below.
|
|
After having learned the basics, some additional topics are given below.
|
|
|
|
|
|
|
|
- [QDOS](QDOS)
|
|
- [QDOS](jumu/QDOS)
|
|
|
- [calculation of spin texture](calculation_of_spin_texture)
|
|
- [calculation of spin texture](jumu/calculation_of_spin_texture)
|
|
|
- [Coherent potential approximation for alloys](CPA)
|
|
- [Coherent potential approximation for alloys](jumu/CPA)
|
|
|
- [Semi-core technique](semi-core)
|
|
- [Semi-core technique](jumu/semi-core)
|
|
|
- [Exchange-correlation functional](Exchange-correlation_functional)
|
|
- [Exchange-correlation functional](jumu/Exchange-correlation_functional)
|
|
|
- [GGA](GGA)
|
|
- [GGA](jumu/GGA)
|
|
|
- [LDA+U](LDA+U)
|
|
- [LDA+U](jumu/LDA+U)
|
|
|
- [Spin-orbit coupling](SOC)
|
|
- [Spin-orbit coupling](jumu/SOC)
|
|
|
- [Decimation technique for half-infinite slabs](deci)
|
|
- [Decimation technique for half-infinite slabs](jumu/deci)
|
|
|
- [Fermi surface calculation](Fermi_surface_calculation)
|
|
- [Fermi surface calculation](jumu/Fermi_surface_calculation)
|
|
|
- [Atmoic sphere approximation (ASA)](ASA)
|
|
- [Atmoic sphere approximation (ASA)](jumu/ASA)
|
|
|
- [Correction of the Fermi energy using Lloyd's formula](Lloyd)
|
|
- [Correction of the Fermi energy using Lloyd's formula](jumu/Lloyd)
|
|
|
- [Magnetic exchange interactions](JijDij)
|
|
- [Magnetic exchange interactions](jumu/JijDij)
|
|
|
- [Simulate ASA within new solver](simulasa)
|
|
- [Simulate ASA within new solver](jumu/simulasa)
|
|
|
- [Virtual crystal approximation](VCA) |
|
- [Virtual crystal approximation](jumu/VCA) |
