Dispersion interactions and vibrational effects in ice as a function of pressure: a first principles study
We present a first principles theoretical framework that accurately accounts for several properties of ice, over a wide pressure range. In particular, we show that, by using a recently developed nonlocal van der Waals functional and by taking into account hydrogen zero point motion, one can properly...
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| Veröffentlicht in: | Physical review letters 2012-03, Vol.108 (10), p.105502-105502, Article 105502 |
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| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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