5.48.6. xc.lda_xc_ksdt.lda_xc_ksdt_spin

eminus.xc.lda_xc_ksdt.lda_xc_ksdt_spin(n, zeta, T=0, zeta0_coeffs=Zeta0Coeffs, zeta1_coeffs=Zeta1Coeffs, phi_params=PhiParams, **kwargs)[source]

KSDT exchange-correlation functional (spin-polarized).

Similar to the functional with the label LDA_XC_KSDT and ID 259 in Libxc, but the implementations differ: https://gitlab.com/libxc/libxc/-/issues/525 Exchange and correlation cannot be separated.

Reference: Phys. Rev. Lett. 112, 076403.

Parameters:

  • n – Real-space electronic density.

  • zeta – Relative spin polarization.

Keyword Arguments:

  • T – Temperature in Hartree.

  • zeta0_coeffs – Coefficient class using the parameters for zeta=0.

  • zeta1_coeffs – Coefficient class using the parameters for zeta=1.

  • phi_params – Parameter class holding the spin-interpolation function parameters.

  • **kwargs – Throwaway arguments.

Returns:

KSDT exchange-correlation energy density and potential.