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.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11697/17095
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