A self-consistent density based embedding scheme applied to the adsorption of CO on Pd(111)
| Autor: | Doron Lahav, Thorsten Klüner |
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| Rok vydání: | 2007 |
| Předmět: | |
| Zdroj: | Journal of Physics: Condensed Matter. 19:226001 |
| ISSN: | 1361-648X 0953-8984 |
| Popis: | We derive a variant of a density based embedded cluster approach as an improvement to a recently proposed embedding theory for metallic substrates (Govind et al 1999 J. Chem. Phys. 110 7677; Kluner et al 2001 Phys. Rev. Lett. 86 5954). In this scheme, a local region in space is represented by a small cluster which is treated by accurate quantum chemical methodology. The interaction of the cluster with the infinite solid is taken into account by an effective one-electron embedding operator representing the surrounding region. We propose a self-consistent embedding scheme which resolves intrinsic problems of the former theory, in particular a violation of strict density conservation. The proposed scheme is applied to the well-known benchmark system CO/Pd(111). |
| Databáze: | OpenAIRE |
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