Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday

• Format: eBook
• Language: English
• Published: Basel MDPI - Multidisciplinary Digital Publishing Institute 2022
• Subjects: adiabatic states; adsorption energy; all-electron DFT; anatase TiO2 surface; APW+lo method; atomic multiplet theory; atomization energy; axial substituents; Bader charge; band gaps; benchmarking; benzene dimers; charge-resonance states; charge-transfer states; chemical pressure; Chemistry; Colle–Salvetti; comparison theorem; complete basis set; coordination compounds; correlation energy; Coulomb systems; crystal/ligand-field theory; Cu2OBr2; Cu2OCl2; Cu2OI2; deMonNano; density functional theory; density matrix functional embedding; deposited benzene; DFT; DFT codes; diabatic states; electrical properties; electronic structure; electronic structure calculation; excited states; Frenkel states; graphene; graphite; He atomic basis sets; He2 potential well; helium atom; helium dimer; hexatetra-carbon; householder transformation; hybrid exchange-correlation functional; kinetic functional; Lagrange mesh method; LAPW method; Lie–Clementi; localized excitations; machine learning; magnetic couplings; Mathematics and Science; MC-PDFT; methods comparison; molecular aggregates; n/a; NMR; nodal variational principle; non-local potential; numerical accuracy and precision; Néel temperature; OLEDs; oscillator strength; oxyhalides; periodic DFTB; peripheral substituents; Physical chemistry; Reference, Information and Interdisciplinary subjects; Research and information: general; screened Coulomb potential; semiconductors; sigma basis set; singlet excitons; statistics; subphthalocyanines; supported clusters; TD-DFT; TDDFT; time-dependent DFT; triplet excitons; UV–visible spectra; variational Monte Carlo method; weighted mulliken charges; Yukawa potential; zeolites

A collection of 18 scientific papers written in honor of Professor Karlheinz Schwarz's 80th birthday. The main topics include spectroscopy, excited states, DFT developments, results analysis, solid states, and surfaces.