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  quantum-clusters

 

 

 
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Quantum cluster

For quantum solutions, you have to define quantum regions ($quantum-regions) and quantum clusters on which certain quantum models ($quantum-model-electrons, $quantum-models-holes) are applied.
As for the regions and current-regions, quantum-regions can be clustered. At least cluster number 1 has to be specified if the quantum mechanical properties have to be calculated at all.

The syntax of the region-cluster, quantum-cluster, and current-cluster is very similar.
For more info on specifiers see $region-cluster, $current-cluster.

 

!-------------------------------------------------------------!
$quantum-cluster                                    optional  !
 cluster-number                  integer            required  !
 region-numbers                  integer_array      required  !
 deactivate-cluster              character          optional  !
 apply-constant-el-Fermi-level   double             optional  !
 apply-constant-hl-Fermi-level   double             optional  !
$end_quantum-cluster                                optional  !
!-------------------------------------------------------------!

 

Syntax

cluster-number     = 1
an integer number to refer to geometry element

 

region-numbers     = 1
region numbers, belonging to cluster

 

deactivate-cluster = yes
                 
 = no
Flag to switch off quantum clusters (yes|Yes|YES). Anything else means NO (default).
Switching off quantum means classical simulation.
This is a very convenient way to turn the quantum mechanical calculation off and on.

 

apply-constant-el-Fermi-level = 0.2  ! [eV]
apply-constant-hl-Fermi-level = 0.2  ! [eV]
Applies a constant electron and/or hole Fermi level to this quantum cluster.