5.38.2. xc.gga_x_pbe.gga_x_pbe_spin

eminus.xc.gga_x_pbe.gga_x_pbe_spin(n, zeta, mu=0.2195149727645171, dn_spin=None, **kwargs)

Perdew-Burke-Ernzerhof parametrization of the exchange functional (spin-polarized).

Corresponds to the functional with the label GGA_X_PBE and ID 101 in Libxc.

Reference: Phys. Rev. Lett. 77, 3865.

Parameters:

• n – Real-space electronic density.

• zeta – Relative spin polarization.

Keyword Arguments:

• mu – Functional parameter.

• dn_spin – Real-space gradient of densities per spin channel.

• **kwargs – Throwaway arguments.

Returns:

PBE exchange energy density, potential, and vsigma.