Hello Everyone,
All of us who dealing with DFT also sometimes do the spin-orbit coupling calculations. Yeah if talking in terms of code than its easy to understand but what is going behind the codes to include SOC term which is relativistic in semi-classical Density functional theory.
What are the modification in the Hamiltonian part for this.
If someone has notes then please share.
Regards,
Abhinav Nag
The spin-orbit coupling is called relativistic because the magnetic field B coupled to the spin S of the electrons in the with orbital angular momentum is due to the electric field of the nucleus,i.e. it is not due to an hyperfine magnetic field of the nucleus.
The spin-orbit coupling terms in the Hamiltonian don't have anything to do with density functional theory as such; they're logically distinct issues.
How their presence is taken into account within density functional theory is the same as for any other term in the Hamiltonian. Once they appear there, the consequences don't depend on their origin.
For the technical details it suffices to use the keywords spin orbit coupling density functional theory in one's favorite search engine.
One example found is: https://orbi.uliege.be/bitstream/2268/25694/1/prb_78_045119_verstraete_Pb_phonons_PREPRINT.pdf
Of course there are many more.