Analytical stress tensor and pressure calculations with the CRYSTAL code

被引：52

作者：

Doll, K. ^{[1
]}

机构：

[1] Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany

来源：

MOLECULAR PHYSICS | 2010年 / 108卷 / 3-4期

关键词：

analytical gradient; stress tensor; pressure; enthalpy; HARTREE-FOCK GRADIENTS; CELL PARAMETER; SYSTEMS; METALLIZATION; DIMENSIONS; RESPECT;

D O I：

10.1080/00268970903193028

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：223 / 227

页数：5

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