Generalized Gradient Theory for Silica Phase Transitions

著者: D. R. Hamann - Physical Review Letters 1996 被引用: 321

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 ${\mathrm{SiO}}_{2}$. Advantages of an adaptive curvilinear coordinate method for such generalized gradient calculations are discussed.