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Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

✍ Scribed by Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, Th.; Suhai, S.; Seifert, G.


Book ID
111924770
Publisher
The American Physical Society
Year
1998
Tongue
English
Weight
239 KB
Volume
58
Category
Article
ISSN
1098-0121

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πŸ“œ SIMILAR VOLUMES


Systematic study of vibrational frequenc
✍ Henryk A. Witek; Keiji Morokuma πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 227 KB πŸ‘ 1 views

## Abstract We present a detailed study of harmonic vibrational frequencies obtained with the self‐consistent charge density functional tight‐binding (SCC‐DFTB) method. Our testing set comprises 66 molecules and 1304 distinct vibrational modes. Harmonic vibrational frequencies are computed using an