The perturbed‐cluster embedding scheme [J. Chem. Phys. 92, 7448 (1990)] adopts a self‐consistent procedure where, at each cycle, a molecular cluster solution is calculated, and subsequently corrected for realizing its coupling to the crystalline environment. In the present work, it is shown that a proper design of the cluster is of critical importance for the scheme to work satisfactorily. Indications are given for defining clusters that are at the same time ‘‘self‐satisfied,’’ and optimally fitted to the environment, so that correction terms are minimized. The procedure is tested in the case of defects in crystalline silicon.
ON THE PROBLEM OF A SUITABLE DEFINITION OF THE CLUSTER IN EMBEDDED-CLUSTER TREATMENTS OF DEFECTS IN CRYSTALS
ORLANDO, Roberto;
1992-01-01
Abstract
The perturbed‐cluster embedding scheme [J. Chem. Phys. 92, 7448 (1990)] adopts a self‐consistent procedure where, at each cycle, a molecular cluster solution is calculated, and subsequently corrected for realizing its coupling to the crystalline environment. In the present work, it is shown that a proper design of the cluster is of critical importance for the scheme to work satisfactorily. Indications are given for defining clusters that are at the same time ‘‘self‐satisfied,’’ and optimally fitted to the environment, so that correction terms are minimized. The procedure is tested in the case of defects in crystalline silicon.
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