Zeitschriftenartikel:
F. Libisch, C. Huang, E Carter:
"Quantum Mechanical Correlated Wavefunction Embedding Schemes: Theory and Applications";
Accounts of Chemical Research (eingeladen),
47
(2014),
S. 2768
- 2775.
Kurzfassung englisch:
In this Account, we review embedded correlated wavefunction (CW) approaches and some applications. We first discuss our
density functional embedding theory, which is formally exact. We show how to determine the embedding potential, which
replaces the interaction between subsystems, at the DFT level. CW calculations are performed using a fixed embedding potential,
that is, a non-self-consistent embedding scheme. We demonstrate this embedding theory for two challenging electron transfer
phenomena: (1) initial oxidation of an aluminum surface and (2) hot-electron-mediated dissociation of hydrogen molecules on a
gold surface.
Schlagworte:
Embedding methods, metal surfaces
"Offizielle" elektronische Version der Publikation (entsprechend ihrem Digital Object Identifier - DOI)
http://dx.doi.org/10.1021/ar500086h
Erstellt aus der Publikationsdatenbank der Technischen Universität Wien.