exchange_correlation{ }
Calling sequence
quantum{ exchange_correlation{ } }
Properties
usage: \(\mathrm{\textcolor{ForestGreen}{optional}}\)
items: maximum 1
Functionality
Exchange-correlation potential is added to the Hamiltonian within selected approximation.
Note
It is advised to use this keyword together with any of self-consistent run modes quantum_density{ }, quantum_poisson{ }, or quantum_current_poisson{ }. Using it with quantum{ } only will result in lack of self-consistency between the exchange-correlation potential and the final carrier densities.
Attention
The feature is currently available only for 1-band models. It is ignored for multi-band \(\mathbf{k} \cdot \mathbf{p}\) models.
Nested keywords
type
Calling sequence
quantum{ exchange_correlation{ type = ... } }
Properties
usage: \(\mathrm{\textcolor{WildStrawberry}{required}}\)
type: choice
values:
lda
orlsda
Functionality
lda
\(\rightarrow\) Includes exchange-correlation effects in the LDA approximation (Local Density Approximation)lsda
\(\rightarrow\) Includes exchange-correlation effects in the LSDA approximation (Local Spin Density Approximation)initial_spin_pol
Calling sequence
quantum{ exchange_correlation{ initial_spin_pol = ... } }
Properties
usage: \(\mathrm{\textcolor{ForestGreen}{optional}}\)
type: real number
values: \(-1.0 \leq r \leq 1.0\)
default: \(r=0.0\)
unit: \(\mathrm{-}\)
Functionality
Breaks spin symmetry if magnetic field is not present.
output_spin_polarization{ }
Calling sequence
quantum{ exchange_correlation{ output_spin_polarization{ } } }
Properties
usage: \(\mathrm{\textcolor{ForestGreen}{optional}}\)
items: maximum 1
Functionality
Outputs spin polarization (dimensionless).
output_exchange_correlation{ }
Calling sequence
quantum{ exchange_correlation{ output_exchange_correlation{ } } }
Properties
usage: \(\mathrm{\textcolor{ForestGreen}{optional}}\)
items: maximum 1
Functionality
Outputs exchange correlation potentials expressed in (eV)
.
Last update: 27/05/2025