Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype

Autor:	Sahar Sharifzadeh, Dalal K. Kanan, Emily A. Carter
Rok vydání:	2012
Předmět:	Materials science Degenerate energy levels Oxide General Physics and Astronomy Crystal chemistry.chemical_compound chemistry Excited state Cluster (physics) Physical and Theoretical Chemistry Atomic physics Wave function Quantum Excitation
Zdroj:	Chemical Physics Letters. :18-24
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2011.11.003
Popis:	We compare embedded correlated wavefunction (ECW) approaches for predicting excited states within MgO as a prototypical metal oxide. The crystal is partitioned into a cluster treated with CW methods and a background described by various electrostatic or orbital-free-density-functional-theory (DFT)-based embedding potentials. The excited singlet and triplet states are found to be nearly degenerate and of charge-transfer type, consistent with experiment. Although the prediction of excitation energies by ECW theory with an electrostatic description of the background falls slightly short of more expensive Green’s function methods, it is significantly improved over standard DFT or non-embedded CW methods.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::8ef323ed8f5146a7052c1729f561c10c https://doi.org/10.1016/j.cplett.2011.11.003 Zobrazit plný text záznamu Full Text from ScienceDirect