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• W2111881808 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." @default.
• W2111881808 created "2016-06-24" @default.
• W2111881808 creator A5013353661 @default.
• W2111881808 date "2010-02-10" @default.
• W2111881808 modified "2023-09-30" @default.
• W2111881808 title "Analytical stress tensor and pressure calculations with the CRYSTAL code" @default.
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• W2111881808 doi "https://doi.org/10.1080/00268970903193028" @default.
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