Optical Properties, Electronic Excitations

/scm-uploads/doc.2023/Tutorials/_images/preview59.png

TDDFT Study of 3 different Dihydroxyanthraquinones

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

/scm-uploads/doc.2023/Tutorials/_images/preview60.png

GW: Ionization Potential and Electron Affinity

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

/scm-uploads/doc.2023/Tutorials/_images/preview61.png

Thermally Activated Delayed Fluorescence (TADF)

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

/scm-uploads/doc.2023/Tutorials/_images/preview62.png

Vibrational progression of an OLED phosphorescent emitter

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

/scm-uploads/doc.2023/Tutorials/_images/preview63.png

Plasmon Enhanced Two Photon Absorption

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

/scm-uploads/doc.2023/Tutorials/_images/preview56.png

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

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

/scm-uploads/doc.2023/Tutorials/_images/preview64.png

PolTDDFT: damped complex polarizabilities Au12

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

/scm-uploads/doc.2023/Tutorials/_images/preview65.png

UV/Vis spectrum of Ir(ppy)3

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

/scm-uploads/doc.2023/Tutorials/_images/preview57.png

Eu3+ Luminescence properties with Ligand Field DFT

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

/scm-uploads/doc.2023/Tutorials/_images/QMFQ-thumbnail.png

QM/FQ coupled to MD sampling

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

/scm-uploads/doc.2023/Tutorials/_images/preview66.png

TD-CDFT Response Properties For Crystals (OldResponse)

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

/scm-uploads/doc.2023/Tutorials/_images/preview67.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

/scm-uploads/doc.2023/Tutorials/_images/preview68.png

L-Edge X-Ray spectrum NEXAFS

Keywords: ADF, excitations