Phys. Rev. Lett. 76, 660–663 (1996)Generalized Gradient Theory for Silica Phase TransitionsReceived 16 October 1995; published in the issue dated 22 January 1996 Density functional theory based on the generalized gradient approximation to the exchange and correlation energy is shown to correct a qualitative error of the local density approximation in describing a high-pressure phase transition of SiO2. Advantages of an adaptive curvilinear coordinate method for such generalized gradient calculations are discussed. © 1996 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.76.660
DOI:
10.1103/PhysRevLett.76.660
PACS:
71.15.Mb, 61.50.Lt, 62.50.+p, 91.60.Hg
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