Pulay stress
id:
pulay-stress-249-679374
title:
Pulay stress
text:
The Pulay stress or Pulay forces is an error that occurs in the stress tensor obtained from self-consistent field 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
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wiki
category slug:
encyclopedia
description:
original url:
https://en.wikipedia.org/wiki/Pulay_stress
date created:
date modified:
2022-10-31T01:28:59Z
main entity:
{"identifier":"Q7259266","url":"https://www.wikidata.org/entity/Q7259266"}
image:
fields total:
13
integrity:
13