Electronic Structure, Model Hamiltonians

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TlH (thallium hydride) Spin-Orbit Coupling

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

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Spin Coupling in Fe4S4 Cluster

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

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NiO and DFT+U

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

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Benzene molecule in a magnetic field

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