Stress Formulation in the All-Electron Full-Potential Linearized Augmented Plane Wave Method: II. Accuracy Check in the Generalized Gradient Approximation

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概要

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• Stress formulation in the full-potential linearized augmented plane wave method within the generalized gradient approximation (GGA) is presented as an extension of our previous stress formulation within the local density approximation [N. Nagasako and T. Oguchi: J. Phys. Soc. Jpn. 80 (2011) 024701]. We show that stress corrections in GGA appear only from the plane-wave part of the exchange--correlation energy and that there exist no other correction terms appearing from the exchange--correlation energy inside muffin-tin spheres. As the results of test calculations for several material systems, it is confirmed that both diagonal and off-diagonal components of the stress tensor are precisely computed with the present formulation in GGA.

• 2013-04-15

著者

• Oguchi Tamio

  Institute of Scientific and Industrial Research, Osaka University, Ibaraki, Osaka 567-0047, Japan

• Nagasako Naoyuki

  Toyota Central R&D Labs., Inc., Nagakute, Aichi 480-1192, Japan

関連論文

• Stress Formulation in the All-Electron Full-Potential Linearized Augmented Plane Wave Method: II. Accuracy Check in the Generalized Gradient Approximation

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