Electronic Structure, Model HamiltoniansΒΆ


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


QM/MM with polarizable force fields

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


DFT + Hubbard U, PDOS

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

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


Benzene molecule in a magnetic field

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


Work functions at interfaces

Keywords: BAND, work function, adsorption