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.
Symmetrization of atomic forces within the full-potential linearized augmented-plane-wave method
CONTINENZA, Alessandra;
1996-01-01
Abstract
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.File in questo prodotto:
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