Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code

An automated procedure for calculating second-order elastic constants for crystalline systems of any symmetry using the CRYSTAL program is described. Second derivatives with respect to strain are evaluated numerically from analytical gradients. The internal co-ordinates are re-optimized with each ap...

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Veröffentlicht in:	Computer physics communications 2009-10, Vol.180 (10), p.1753-1759
Hauptverfasser:	Perger, W.F., Criswell, J., Civalleri, B., Dovesi, R.
Format:	Artikel
Sprache:	eng
Schlagworte:	Constants Elastic Second-order
Online-Zugang:	Volltext
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