Optical Properties, Electronic Excitations¶

TDDFT Study of 3 different Dihydroxyanthraquinones

Keywords: ADF, UV/Vis, TDDFT, sTDDFT, Canonical Molecular Orbitals (CMO), Natural Transition Orbitals (NTOs), NBO, solvation

GW: Ionization Potential and Electron Affinity

Keywords: ADF, GW, G₀W₀@PBE0, quasi-particles (particles/holes), Ionization Potentials (IP), Electron Affinities (EA).

Thermally Activated Delayed Fluorescence (TADF)

Keywords: ADF, UV/Vis, organic electronics, OLED, Vertical Absorption, Phosphorescence, intersystem crossings, spin-orbit coupling (SOC), Marcus Theory

Vibrational progression of an OLED phosphorescent emitter

Keywords: ADF, UV/Vis, organic electronics, OLED, Vertical Absorption, Phosphorescence, Franck-Condon Spectrum

Plasmon Enhanced Two Photon Absorption

Keywords: ADF, DIM/QM, PIM, Python scripting (PLAMS)

UV/Vis spectrum of Ir(ppy)3

Keywords: DFTB, UV/Vis, excitations, TD-DFTB

QM/FQ coupled to MD sampling

TD-CDFT Response Properties For Crystals (OldResponse)

Keywords: BAND, dielectric function, susceptibilities, polarizability, refractive index, time-dependent current density function theory

TD-CDFT Response properties for a 2D periodic system (NewResponse)

Keywords: BAND, dielectric function, susceptibilities, polarizability, refractive index, time-dependent current density function theory