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Charge Self-Consistent Tight-Binding Parameters. Application to III-V Compound Semiconductors

✍ Scribed by R. Strehlow; M. Hanke; W. Kühn

Book ID
104550100
Publisher
John Wiley and Sons
Year
1985
Tongue
English
Weight
730 KB
Volume
131
Category
Article
ISSN
0370-1972

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Modeling zinc in biomolecules with the s
Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis
✍ Marcus Elstner; Qiang Cui; Petra Munih; Efthimios Kaxiras; Thomas Frauenheim; Ma 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 777 KB

## Abstract Parameters for the zinc ion have been developed in the self‐consistent charge density functional tight‐binding (SCC‐DFTB) framework. The approach was tested against B3LYP calculations for a range of systems, including small molecules that contain the typical coordination environment of