quantum_density{ }¶
- Calling sequence
run{ quantum_density{ } }
- Properties
using: \(\mathrm{\textcolor{ForestGreen}{optional\;within\;the\;scope}}\)
items: \(\mathrm{maximum\;1}\)
- Dependencies
The quantum{ } must be defined.
The quantum{ exchange_correlation{ } } must be defined.
- Functionality
Includes exchange correlation effects into solutions of Schrödinger equation in a self-consistent manner.
- Example
run{ quantum_density{} } quantum{ exchange_correlation{} }
Nested keywords
residual¶
- Calling sequence
run{ quantum_density{ residual } }
- Properties
using: \(\mathrm{\textcolor{ForestGreen}{optional\;within\;the\;scope}}\)
type: \(\mathrm{real\;number}\)
values:
[0.0, ...)
default:
1e5
for 1D;1e3
for 2D;1e-3
for 3Dunit: \(\mathrm{cm^{-2}\,}\) (1D) / \(\mathrm{cm^{-1}\,}\) (2D) / \(\mathrm{none\,}\) (3D)
- Functionality
Defines requested residual of the integrated total charge carrier density changes. Note that this is dimension dependent and default is: 1e5/cm2 (1D), 1e3/cm (2D), 1e-3[dimensionless] (3D). This applies to exact Schrödinger equation, not to subspace Schrödinger equation
Note
If you do not include enough eigenstates, the convergence behavior might be affected as the occupation of the eigenstates is not considered in a useful way.
- Example
run{ quantum_density{ residual = 1e4 } } quantum{ exchange_correlation{} }
iterations¶
- Calling sequence
run{ quantum_density{ iterations } }
- Properties
using: \(\mathrm{\textcolor{ForestGreen}{optional\;within\;the\;scope}}\)
type: \(\mathrm{integer}\)
values:
{0, 1, 2, 3, ...}
default:
30
unit: \(\mathrm{-}\)
- Functionality
Maximum number of iterations, i.e. self-consistency cycles
- Example
run{ quantum_density{ iterations = 50 } } quantum{ exchange_correlation{} }
use_subspace¶
- Calling sequence
run{ quantum_density{ use_subspace } }
- Properties
using: \(\mathrm{\textcolor{ForestGreen}{optional\;within\;the\;scope}}\)
type: \(\mathrm{choice}\)
choices:
yes
;no
default:
yes
- Functionality
Solve Schrödinger equation within subspace of eigenvectors of previous iteration as long as achieved residual is larger than desired
residual * residual_factor
and at least in every second iteration- Example
run{ quantum_density{ use_subspace = no } } quantum{ exchange_correlation{} }
subspace_iterations¶
- Calling sequence
run{ quantum_density{ subspace_iterations } }
- Properties
using: \(\mathrm{\textcolor{ForestGreen}{optional\;within\;the\;scope}}\)
type: \(\mathrm{integer}\)
values:
{1, 2, 3, ..., 1000}
default:
1
unit: \(\mathrm{-}\)
- Functionality
Number of subspace iterations
- Example
run{ quantum_density{ subspace_iterations = 5 } } quantum{ exchange_correlation{} }
subspace_residual_factor¶
- Calling sequence
run{ quantum_density{ subspace_residual_factor } }
- Properties
using: \(\mathrm{\textcolor{ForestGreen}{optional\;within\;the\;scope}}\)
type: \(\mathrm{real\;number}\)
values:
[2.0, ...)
default:
1e12
unit: \(\mathrm{-}\)
- Functionality
Residual factor for subspace iterations
- Example
run{ quantum_density{ subspace_residual_factor = 1e10 } } quantum{ exchange_correlation{} }
output_log¶
- Calling sequence
run{ quantum_density{ output_log } }
- Properties
using: \(\mathrm{\textcolor{ForestGreen}{optional\;within\;the\;scope}}\)
type: \(\mathrm{choice}\)
choices:
yes
;no
default:
yes
- Functionality
Output of convergence of Schrödinger-Poisson equation (residuals for
quantum_density
) into the logfile iteration_quantum_density.dat- Example
run{ quantum_density{ output_log = no } } quantum{ exchange_correlation{} }
output_local_residuals¶
- Calling sequence
run{ quantum_density{ output_local_residuals } }
- Properties
using: \(\mathrm{\textcolor{ForestGreen}{optional\;within\;the\;scope}}\)
type: \(\mathrm{choice}\)
choices:
yes
;no
default:
no
- Functionality
Outputs residuals as functions of position when
output_local_residuals = yes
. In case the attribute is enabled for both a classical and quantum iterations, the quantum iteration overwrites the respective files of the classical iteration.- Example
run{ quantum_density{ output_local_residuals = yes } } quantum{ exchange_correlation{} }