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Inside Back Cover: Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities? (ChemPhysChem 15/2014)
Author(s) -
Daday Csaba,
König Carolin,
Neugebauer Johannes,
Filippi Claudia
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201490075
Subject(s) - wave function , cover (algebra) , embedding , excited state , density functional theory , excitation , function (biology) , quantum mechanics , physics , computer science , engineering , artificial intelligence , evolutionary biology , biology , mechanical engineering
Embedding a wave function in density functional theory raises the question of which methods to combine in computing the excitation energies, which depend on the embedding potential and its barriers, as presented on p. 3205 by J. Neugebauer, C. Filippi et al.