Reprint

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

Edited by

August 2022

264 pages

- ISBN978-3-0365-4974-3 (Hardback)
- ISBN978-3-0365-4973-6 (PDF)

This book is a reprint of the Special Issue Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of his 80th Birthday that was published in

Computer Science & Mathematics

Summary

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.

Format

- Hardback

License and Copyright

© 2022 by the authors; CC BY-NC-ND license

Keywords

density functional theory; Coulomb systems; excited states; nodal variational principle; DFT; anatase TiO

_{2}(101) surface; adsorption energy; Bader charge; helium atom; screened Coulomb potential; variational Monte Carlo method; Lagrange mesh method; comparison theorem; TD-DFT; MC-PDFT; Lie–Clementi; Colle–Salvetti; OLEDs; subphthalocyanines; UV–visible spectra; axial substituents; peripheral substituents; time-dependent DFT; density functional theory; hexatetra-carbon; electrical properties; molecular aggregates; singlet excitons; triplet excitons; TDDFT; charge-transfer states; charge-resonance states; Frenkel states; localized excitations; diabatic states; adiabatic states; semiconductors; oscillator strength; density functional theory; hybrid exchange-correlation functional; non-local potential; statistics; methods comparison; benchmarking; band gaps; atomization energy; density functional theory; DFT codes; electronic structure calculation; numerical accuracy and precision; density functional theory; kinetic functional; Yukawa potential; periodic DFTB; deMonNano; graphene; graphite; benzene dimers; deposited benzene; supported clusters; weighted mulliken charges; LAPW method; APW+*lo*method; all-electron DFT; density matrix functional embedding; density-functional theory; householder transformation; He atomic basis sets; helium dimer; He2 potential well; correlation energy; complete basis set; sigma basis set; atomic multiplet theory; crystal/ligand-field theory; coordination compounds; electronic structure; density functional theory; Cu_{2}OCl_{2}; Cu_{2}OBr_{2}; Cu_{2}OI_{2}; oxyhalides; density functional theory; magnetic couplings; Néel temperature; chemical pressure; NMR; machine learning; zeolites; n/a