Basis-Set Convergence of Highly Defected Sites in Amorphous-Carbon
J. S. Nelson, E. B. Stechel, A. F. Wright, S. J. Plimpton, P. A. Schultz, M. P. Sears, Phys Rev B, 52, 9354-59 (1995).
A systematic first-principles pseudopotential plane-wave and linear combination of atomic orbitals basis-set convergence study has been performed for a 64-atom amorphous "tetrahedral" carbon network (Drabold et al.). Converged results of the two methods are consistent with each other and indicate that when large, site-dependent bond-angle and bond-length distortions are present, variational freedom within a basis-set representation is crucial for an accurate representation of atomic forces. Minimal basis-set/non-self-consistent methods are not adequate for these systems, but are more applicable to systems with minimal site-dependent, electron-density distortions.
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