THE USE OF THE GRTMME DFT POTENTIAL FOR DESCRIPTION OF VAN DER WAALS BONDED MOLECULAR CRYSTALS

THE USE OF THE GRTMME DFT POTENTIAL FOR DESCRIPTION OF VAN DER WAALS BONDED MOLECULAR CRYSTALS

A recent density-functional theory (DFT) potential by Grimme has been proposed for describing long-range dispersion corrections. This potential has been implemented into the CRYSTAL06 program and tested for a variety of molecular crystals including urea and pentaerythritol (PE). Elastic constants, a...

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Veröffentlicht in:Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter 2009-06, Vol.1195, p.549-551
Hauptverfasser: Perger, Warren F, Flurchick, K M
Format: Artikel
Sprache:eng
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Zusammenfassung:A recent density-functional theory (DFT) potential by Grimme has been proposed for describing long-range dispersion corrections. This potential has been implemented into the CRYSTAL06 program and tested for a variety of molecular crystals including urea and pentaerythritol (PE). Elastic constants, ambient volumes, and vibrational frequencies are calculated with this potential and compared with those calculated using other DFT potentials.
ISSN:0094-243X