next up previous contents index
Next: Fully relativistic Up: User's manual of OpenMX Previous: Non-collinear DFT   Contents   Index

Relativistic effects

Relativistic effects can be incorporated by fully relativistic and scalar relativistic pseudopotentials. In the fully relativistic treatment, the spin-orbit coupling is included in addition to kinematic relativistic effects (Darwin and mass velocity terms). On the other hand, the spin-orbit coupling is averaged in the scalar relativistic treatment. Although the scalar relativistic treatment can be incorporated in both the collinear and non-collinear DFT calculations, the fully relativistic treatment is supported for only the non-collinear DFT in OpenMX.


t-ozaki 2013-05-22