| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383628 | Chemical Physics Letters | 2012 | 7 Pages |
Abstract
⺠Characterizing excitations in metal oxides can provide insight into photocatalysis. ⺠Comparisons of embedded correlated wavefunction models are given. ⺠Electrostatic embedding combined with multireference wavefunctions most accurate. ⺠For delocalized excitations, Green's function methods superior, though much more expensive. ⺠Embedded correlated wavefunctions best for local excited states.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Dalal K. Kanan, Sahar Sharifzadeh, Emily A. Carter,