TY - JOUR
T1 - Cluster embedding in an elastic polarizable environment
T2 - Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001)
AU - Nasluzov, Vladimir A.
AU - Rivanenkov, Vladimir V.
AU - Gordienko, Alexey B.
AU - Neyman, Konstantin M.
AU - Birkenheuer, Uwe
AU - Rösch, Notker
PY - 2001/11/1
Y1 - 2001/11/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0035505796&partnerID=8YFLogxK
U2 - 10.1063/1.1407001
DO - 10.1063/1.1407001
M3 - Article
AN - SCOPUS:0035505796
SN - 0021-9606
VL - 115
SP - 8157
EP - 8171
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 17
ER -