A simple method, based on symmetry arguments, for the correct evaluation of the Pulay correction to the atomic forces is presented. The relevant equations are determined within the full-potential linearized augmented plane wave method and generalized to any computational method based on localized basis functions sets.
No takes yet. Share an insight, caveat, or question.
Continenza et al. (1996) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: