Electronic Structure, Model Hamiltonians


TlH (thallium hydride) Spin-Orbit Coupling

Keywords: ADF, DFT, heavy elements, relativistic hamiltonian, spin-orbit coupling, spinors, energy level splitting, spin magnetization, atomization energy


Spin Coupling in Fe4S4 Cluster

Keywords: ADF, DFT, spin-unrestricted, high-spin states, spin-flip, broken symmetry, spin density


NiO and DFT+U

Keywords: BAND, DFT+U, Hubbard-U, Band Gap, partial density of states (pDOS)


Benzene molecule in a magnetic field

Keywords: BAND, magnetic field, vector field, magnetic current, streamlines