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)

GW-BSE: the singlet-triplet (S0-T1) gap of Benzene

Keywords: ADF, UV/Vis, excitations, GW-BSE, quasi-particles

PolTDDFT: damped complex polarizabilities Au12

Keywords: ADF, UV/Vis, excitations, absorption, POLTDDFT

UV/Vis spectrum of Ir(ppy)3

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

Eu3+ Luminescence properties with Ligand Field DFT

Keywords: ADF, excitations, lanthanides, XANES, luminescence, inorganic LEDs

QM/FQ coupled to MD: UV/Vis absorption in aqueous solution

Keywords: ADF, UV/Vis, excitations, Molecular Dynamics

Modeling phosphorescent lifetimes of OLED emitters

Keywords: ADF, OLED, Spin-orbit

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

L-Edge X-Ray spectrum NEXAFS

Keywords: ADF, excitations

Core Ionization Potentials (XPS) of thiophene

Keywords: ADF, excitations