quantum{ exchange_correlation{ } }

Attention

The feature is currently available only for 1-band models. It is ignored for multi-band \(\mathbf{k} \cdot \mathbf{p}\) models.

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.

type

value:

string

options:

lda : Include exchange-correlation effects in the LDA approximation (Local Density Approximation)

lsda : Include exchange-correlation effects in the LSDA approximation (Local Spin Density Approximation)

initial_spin_pol

value:

float between 0.0 and 1.0

default:

0.0

Breaks spin up/down symmetry if no magnetic field is present.

output_spin_polarization{}

output spin polarization [dimensionless]

output_exchange_correlation{}

output exchange correlation potentials in [eV].