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On the Shaw Potential and Its Application to Self-Consistent Band Structure and Total Energy Calculations for Silicon

✍ Scribed by H. Wiesner; W. Cordts; J. Monfcke


Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
262 KB
Volume
137
Category
Article
ISSN
0370-1972

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The optimized ellisoidal cavity and its
✍ George P. Ford; Bingze Wang πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 1007 KB

## Abstract An optimized ellipsoidal cavity has been defined for use in self‐consistent reaction field (SCRF) calculations for the incorporation of aqueous medium effects. The location, size, and orientation of the cavity is obtained by minimizing the average interaction between the solute and a si