RelativisticCorrection
RelativisticCorrection
Section Hamiltonian
Type integer
Default non_relativistic
The default value means that no relativistic correction is used. To
include spin-orbit coupling turn RelativisticCorrection to spin_orbit
(this will only work if SpinComponents has been set to non_collinear, which ensures
the use of spinors).
The two ZORA options are meant for all-electron species (see AllElectronType). For pseudopotentials the relativistic effects are already contained in the pseudopotential itself, so fully_relativistic_zora is rejected for pseudopotential species and scalar_relativistic_zora only issues a warning; use spin_orbit instead.
Three properties of the ZORA implementation are worth knowing:
- The potential V entering the ZORA prefactor $c^2/(2mc^2-V)$ is the ionic plus external potential only; the Hartree and exchange-correlation potential are not included. This is a deliberate approximation, which makes this ZORA comparable to a one-electron X2C rather than to a full ZORA.
- As a consequence the ZORA prefactor carries no spin dependence: it is built from a single, spin-independent potential and applied identically to both spin channels.
- The forces receive no contribution from the ZORA terms, and are therefore only approximate; a warning is printed if they are requested. The stress tensor is not available with ZORA at all.
*Options*:
- non_relativistic:
No relativistic corrections.
- spin_orbit:
Spin-orbit, from the j-dependent projectors of a fully-relativistic pseudopotential.
- scalar_relativistic_zora:
Scalar relativistic ZORA Hamiltonian
- fully_relativistic_zora:
Fully relativistic spin-orbit ZORA Hamiltonian including SR and SO terms