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- Pulay_Stress abstract "The Pulay Stress (named for Peter Pulay) is an error that occurs in the stress tensor obtained from plane-wave density functional theory calculations due to the incompleteness of the basis set.A plane-wave density functional calculation on a crystal with specified lattice vectors will typically include in the basis set all plane waves with energies below the specified energy cutoff. This corresponds to all points on the reciprocal lattice that lie within a sphere whose radius is related to the energy cutoff. Consider what happens when the lattice vectors are varied, resulting in a change in the reciprocal lattice vectors. The points on the reciprocal lattice which represent the basis set will no longer correspond to a sphere, but an ellipsoid. This change in the basis set will result in errors in the calculated ground state energy change.The Pulay stress is often nearly isotropic, and tends to result in an underestimate of the equilibrium volume. Pulay stress can be reduced by increasing the energy cutoff. Another way to mitigate the effect of Pulay stress on the equilibrium cell shape is to calculate the energy at different lattice vectors with a fixed energy cutoff.".
- Pulay_Stress thumbnail PulayStressVisualization.png?width=300.
- Pulay_Stress wikiPageID "5821113".
- Pulay_Stress wikiPageLength "2129".
- Pulay_Stress wikiPageOutDegree "6".
- Pulay_Stress wikiPageRevisionID "642739002".
- Pulay_Stress wikiPageWikiLink Category:Density_functional_theory.
- Pulay_Stress wikiPageWikiLink Density_functional_theory.
- Pulay_Stress wikiPageWikiLink Ground_state.
- Pulay_Stress wikiPageWikiLink Peter_Pulay.
- Pulay_Stress wikiPageWikiLink Reciprocal_lattice.
- Pulay_Stress wikiPageWikiLink File:PulayStressVisualization.png.
- Pulay_Stress wikiPageWikiLinkText "Pulay Stress".
- Pulay_Stress wikiPageUsesTemplate Template:More_footnotes.
- Pulay_Stress wikiPageUsesTemplate Template:Reflist.
- Pulay_Stress subject Category:Density_functional_theory.
- Pulay_Stress hypernym Error.
- Pulay_Stress type Disease.
- Pulay_Stress type Mechanic.
- Pulay_Stress type Method.
- Pulay_Stress comment "The Pulay Stress (named for Peter Pulay) is an error that occurs in the stress tensor obtained from plane-wave density functional theory calculations due to the incompleteness of the basis set.A plane-wave density functional calculation on a crystal with specified lattice vectors will typically include in the basis set all plane waves with energies below the specified energy cutoff.".
- Pulay_Stress label "Pulay Stress".
- Pulay_Stress sameAs Q7259266.
- Pulay_Stress sameAs m.0f77n1.
- Pulay_Stress sameAs Q7259266.
- Pulay_Stress wasDerivedFrom Pulay_Stress?oldid=642739002.
- Pulay_Stress depiction PulayStressVisualization.png.
- Pulay_Stress isPrimaryTopicOf Pulay_Stress.
