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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 108, 2010 - Issue 3-4: A Special Issue in Honour of Professor Hans-Joachim Werner
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Invited Articles

Analytical stress tensor and pressure calculations with the CRYSTAL code

K. Doll Max-Planck-Institute for Solid State Research, Heisenbergstraße 1, D-70569 Stuttgart, GermanyCorrespondence[email protected]
Pages 223-227 | Received 01 Jul 2009, Accepted 15 Jul 2009, Published online: 24 Aug 2009
 
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Abstract

The calculation of the stress tensor and related properties and its implementation in the CRYSTAL code are described. The stress tensor is obtained from the earlier implemented analytical gradients with respect to the cell parameters. Subsequently, the pressure and enthalpy are computed, and a test concerning the pressure-driven phase transition in KI is used as an illustration. Finally, the possibility of applying external pressure is implemented. The constant-pressure optimization offers an alternative optimization method in addition to the already implemented optimization at constant volume.

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