Electronic Structure, Model Hamiltonians
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* TlH (thallium hydride) Spin-Orbit Coupling

* Spin Coupling in Fe4S4 Cluster

* QM/MM with polarizable force fields

* DFT + Hubbard U, PDOS

* Closing the band gap of a 2D semiconductor with an electric field

* Benzene molecule in a magnetic field

* Work functions at interfaces

TlH (thallium hydride) Spin-Orbit Coupling[image]

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

Spin Coupling in Fe4S4 Cluster[image]

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

QM/MM with polarizable force fields[image]

**Keywords:** ADF, DFT, QM/MM, DRF, QM/FQ, UV/Vis, excitations

DFT + Hubbard U, PDOS[image]

**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[image]

**Keywords:** BAND, electric field, vector field, band gap,
semiconductor

Benzene molecule in a magnetic field[image]

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

Work functions at interfaces[image]

**Keywords:** BAND, work function, adsorption
