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Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday
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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.
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Keywords
- adiabatic states
- adsorption energy
- all-electron DFT
- anatase TiO2(101) 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
- density-functional theory
- 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 & science
- MC-PDFT
- methods comparison
- molecular aggregates
- n/a
- Néel temperature
- NMR
- nodal variational principle
- non-local potential
- numerical accuracy and precision
- OLEDs
- oscillator strength
- oxyhalides
- periodic DFTB
- peripheral substituents
- physical chemistry
- Reference, information & interdisciplinary subjects
- Research & 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
Links
DOI: 10.3390/books978-3-0365-4973-6Editions