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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.

Research & information: general --- Chemistry --- Physical chemistry --- density functional theory --- Coulomb systems --- excited states --- nodal variational principle --- DFT --- anatase TiO2(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 --- 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 --- hybrid exchange-correlation functional --- non-local potential --- statistics --- methods comparison --- benchmarking --- band gaps --- atomization energy --- DFT codes --- electronic structure calculation --- numerical accuracy and precision --- 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 --- Cu2OCl2 --- Cu2OBr2 --- Cu2OI2 --- oxyhalides --- magnetic couplings --- Néel temperature --- chemical pressure --- NMR --- machine learning --- zeolites --- n/a --- Lie-Clementi --- Colle-Salvetti --- UV-visible spectra --- Néel temperature

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

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.

density functional theory --- Coulomb systems --- excited states --- nodal variational principle --- DFT --- anatase TiO2(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 --- 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 --- hybrid exchange-correlation functional --- non-local potential --- statistics --- methods comparison --- benchmarking --- band gaps --- atomization energy --- DFT codes --- electronic structure calculation --- numerical accuracy and precision --- 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 --- Cu2OCl2 --- Cu2OBr2 --- Cu2OI2 --- oxyhalides --- magnetic couplings --- Néel temperature --- chemical pressure --- NMR --- machine learning --- zeolites --- n/a --- Lie-Clementi --- Colle-Salvetti --- UV-visible spectra --- Néel temperature

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Sonic/phononic crystals termed acoustic/sonic band gap media are elastic analogues of photonic crystals and have also recently received renewed attention in many acoustic applications. Photonic crystals have a periodic dielectric modulation with a spatial scale on the order of the optical wavelength. The design and optimization of photonic crystals can be utilized in many applications by combining factors related to the combinations of intermixing materials, lattice symmetry, lattice constant, filling factor, shape of the scattering object, and thickness of a structural layer. Through the publications and discussions of the research on sonic/phononic crystals, researchers can obtain effective and valuable results and improve their future development in related fields. Devices based on these crystals can be utilized in mechanical and physical applications and can also be designed for novel applications as based on the investigations in this Special Issue.

History of engineering & technology --- optical force --- photonic crystal cavity --- particle trapping --- optomechanical sensing --- polarization converter --- photonic crystal fiber --- square lattice --- extinction ratio --- polarization splitter --- dual-core photonic crystal fiber --- coupling characteristics --- phononic crystal --- auxetic structure --- star-shaped honeycomb structure --- wave propagation --- orbital angular momentum --- modal dispersion --- stress-induced birefringence --- finite element method --- mode-division multiplexing --- Erbium-doped fiber amplifier --- photonic crystal fibers --- cylindrical lens --- photonic nanojet --- graded-index --- vibration energy harvester --- defect bands --- piezoelectric material --- magnetostrictive material --- output voltage and power --- locally resonant --- band gap --- differential quadrature method --- direct laser writing --- KTP --- nonlinear optics --- photonic coupling --- energy harvesting --- defect modes --- phononic crystals (PCs) --- colloidal photonic crystals --- tunable photonic band gaps --- anti-counterfeiting --- coupled elastic waves --- laminated piezoelectric phononic crystals --- arbitrarily anisotropic materials --- band tunability --- electrical boundaries --- dispersion curves --- photonic crystals --- photonic bandgaps --- polymer materials --- acoustic metamaterial --- effective medium --- bubble resonance --- negative modulus --- graphene --- kerr effect --- optical switch --- photonic band gap --- photonic crystal --- microwave photonics --- optical frequency combs --- waveguide --- complete PBG --- PDOS --- TE --- TM --- beam shaping --- angular filtering --- autocloning --- multilayered structures --- sensor --- sensitivity --- figure of merit