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Density functional theory of quantum mechanical systems. II. Accurate potential and energy functionals and their representations

โœ Scribed by George S. Handler; Darwin W. Smith


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
225 KB
Volume
16
Category
Article
ISSN
0020-7608

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โœ Joachim Sauer; Marek Sierka ๐Ÿ“‚ Article ๐Ÿ“… 2000 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 489 KB ๐Ÿ‘ 2 views

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