1a_introduction - WatsonGroupTCD/J2suscep GitHub Wiki
Briefly, this code calculates coupling constants using the following Hamiltonian: [Heisenberg], [Dirac], [Vanvleck]
Ĥ = -2 ∑i>j Jijsisj
where the terms have the following meanings:
Jij |
The exchange coupling constant |
|
sx |
The spin operator. |
Any definition of spin operators (formal spins or spin projections or spin densities or any other) can be used. Sometimes researchers exclude the pre-factor 2 in the above formula so this needs to be kept in mind while using this code.