Electronic Structure, Model Hamiltonians

TlH (thallium hydride) Spin-Orbit Coupling
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Keywords: ADF, DFT, heavy elements, relativistic hamiltonian, spin-orbit coupling, spinors, energy level splitting, spin magnetization, atomization energy

Spin Coupling in Fe4S4 Cluster
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Keywords: ADF, DFT, spin-unrestricted, high-spin states, spin-flip, broken symmetry, spin density

QM/MM with polarizable force fields
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Keywords: ADF, DFT, QM/MM, DRF, QM/FQ, UV/Vis, excitations

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

Closing the band gap of a 2D semiconductor with an electric field
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Keywords: BAND, electric field, vector field, band gap, semiconductor

Benzene molecule in a magnetic field
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Keywords: BAND, magnetic field, vector field, magnetic current, streamlines

Work functions at interfaces
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Keywords: BAND, work function, adsorption