Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001)

Vladimir A. Nasluzov, Vladimir V. Rivanenkov, Alexey B. Gordienko, Konstantin M. Neyman, Uwe Birkenheuer, Notker Rösch

Research output: Contribution to journalArticlepeer-review

102 Scopus citations

Abstract

A variational procedure that permits a flexible and consistent embedding of cluster models in a classical atomistic environment for the description of surfaces of ionic systems is presented. The procedure is referred to as elastic polarizable environment (EPE). The procedure has been implemented in the parallel density functional code PARAGAUSS.

Original languageEnglish
Pages (from-to)8157-8171
Number of pages15
JournalJournal of Chemical Physics
Volume115
Issue number17
DOIs
StatePublished - 1 Nov 2001

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