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Palabras clave – provistas por la editorial

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