exchange_correlation{ }

Calling sequence

quantum{ exchange_correlation{ } }

Properties

• usage: $\mathrm{optional}$

• 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 initial_spin_pol

output_spin_polarization{ } output_exchange_correlation{ }

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type

Calling sequence

quantum{ exchange_correlation{ type = ... } }

Properties

• usage: $\mathrm{required}$

• type: choice

• values: lda or lsda

Functionality

lda $\to$ Includes exchange-correlation effects in the LDA approximation (Local Density Approximation)

lsda $\to$ Includes exchange-correlation effects in the LSDA approximation (Local Spin Density Approximation)

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initial_spin_pol

Calling sequence

quantum{ exchange_correlation{ initial_spin_pol = ... } }

Properties

• usage: $\mathrm{optional}$

• type: real number

• values: $-1.0\le r\le 1.0$

• default: $r=0.0$

• unit: $-$

Functionality

Breaks spin symmetry if magnetic field is not present.

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output_spin_polarization{ }

Calling sequence

quantum{ exchange_correlation{ output_spin_polarization{ } } }

Properties

• usage: $\mathrm{optional}$

• items: maximum 1

Functionality

Outputs spin polarization (dimensionless).

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output_exchange_correlation{ }

Calling sequence

quantum{ exchange_correlation{ output_exchange_correlation{ } } }

Properties

• usage: $\mathrm{optional}$

• items: maximum 1

Functionality

Outputs exchange correlation potentials expressed in (eV).

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Last update: 17/04/2025