Optical Properties, Electronic Excitations

../_images/preview46.png

TDDFT Study of 3 different Dihydroxyanthraquinones

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

../_images/preview47.png

Accurate Ionization Potential and Electron Affinity with G0W0

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

../_images/preview48.png

Thermally Activated Delayed Fluorescence (TADF)

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

../_images/preview49.png

Vibrational progression of an OLED phosphorescent emitter

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

../_images/preview50.png

Plasmon Enhanced Two Photon Absorption

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

../_images/preview51.png

UV/Vis spectrum of Ir(ppy)3

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

../_images/preview52.png

TD-CDFT Response Properties For Crystals (OldResponse)

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

../_images/preview53.png

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

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