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Relationship and Discrepancies Among Typical Interatomic Potential Functions

✍ Scribed by Teik-Cheng, Lim


Book ID
120176864
Publisher
Institute of Physics
Year
2004
Tongue
English
Weight
224 KB
Volume
21
Category
Article
ISSN
0256-307X

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The errors made when large chemical systems are replaced by small models are discussed: interrupted charge transfer, missing structure constraints, neglected long-range interactions. A combined quantum mechanics (QM)-interatomic potential function (Pot) approach is described. Characteristic features