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

Dalal K. Kanan, Sahar Sharifzadeh, Emily A. Carter

Research output: Contribution to journalArticle

23 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)18-24
Number of pages7
JournalChemical Physics Letters
Volume519-520
DOIs
StatePublished - Jan 5 2012

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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