Fig. 6
From: Theoretical analysis of spectral lineshapes from molecular dynamics
Convergence properties for silicon treated using ab initio molecular dynamics with a temperature of around 300 K and the velocity auto-correlation method. The triply degenerate optical modes are isolated at the Γ-point by projections. a Convergence of the vibrational frequency with the number of configurations (=NC), which is indicated by the vertical lines (almost no difference between the methods). b Convergence of the half-linewidth Γ with the number of configurations is not obtained due to the significant distortion of the spectral lineshapes from their theoretically predicted forms (see next figure)
