2.14.4. 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 or lsda

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