𝔖 Bobbio Scriptorium
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The hartree-fock method and density-functional theory as applied to an infinite crystal and to a cyclic cluster

✍ Scribed by R. A. Évarestov; I. I. Tupitsyn


Book ID
110132311
Publisher
SP MAIK Nauka/Interperiodica
Year
2002
Tongue
English
Weight
146 KB
Volume
44
Category
Article
ISSN
1063-7834

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Density functional crystal vs. cluster m
✍ A. Kessi; B. Delley 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 260 KB

In order to compare solid and cluster models of zeolites, we have studied the substitution Si 4q ª Al 3q q H q on the T site of mordenite in the dilute limit 1 Ž . using a self-consistent, full potential, local density functional LDF approach. Clusters size ranged from 9 to 105 atoms. Two crystal mo