Fig. 5
From: Theoretical analysis of spectral lineshapes from molecular dynamics
Convergence properties for hexagonal boron nitride treated using ab initio molecular dynamics with a temperature of around 50 K and the velocity auto-correlation method. The E2g symmetry modes are isolated at the Γ-point by projections. a Convergence of the vibrational frequency with the number of configurations (=NC). Convergence is indicated by the vertical lines with NC = 16,801 for the Lorentzian fit and NC = 3561 for the analytical model, with improvement by a factor of about 4.7. b Convergence of the half-linewidth Γ with the number of configurations. Convergence is indicated by the vertical lines with NC = 52,301 for the Lorentzian fit and NC = 5851 for the analytical model, with improvement by a factor of about 8.9. The developed method results in a significant reduction in the required simulation time to obtain converged properties
