@prefix prov: <http://www.w3.org/ns/prov#> .
@prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#> .
@prefix matsci: <https://w3id.org/matsci-sam/metadata#> .

<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional> a prov:Entity ;
  rdfs:label "exchange-correlation functional" ;
  <https://w3id.org/matsci-sam/metadata#created> "2026-07-26 11:19:53.956523" .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/definitions/1> a prov:Entity, matsci:Definition ;
  rdfs:label "Definition 1" ;
  <https://w3id.org/matsci-sam/metadata#definitionNumber> "1" .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/definitions/1/revisions/1> a prov:Entity, matsci:DefinitionRevision ;
  rdfs:label "Definition 1 · revision 1 (current)" ;
  prov:value "The part of a density functional theory calculation that approximates the exchange and correlation contributions to the electronic energy, which are not known exactly and must be modelled. The choice of functional is the main source of systematic error in a DFT result, so it should always be reported alongside the values it produced." ;
  <https://w3id.org/matsci-sam/metadata#definitionNumber> "1" ;
  <https://w3id.org/matsci-sam/metadata#version> "1" ;
  <https://w3id.org/matsci-sam/metadata#published> "2026-07-26 11:19:53.956523+00" ;
  <https://w3id.org/matsci-sam/metadata#source> "initial" ;
  <https://w3id.org/matsci-sam/metadata#score> "0" ;
  <https://w3id.org/matsci-sam/metadata#current> "yes" ;
  <https://w3id.org/matsci-sam/metadata#legacyIncomplete> "no" ;
  <https://w3id.org/matsci-sam/metadata#example> "The authors recomputed the band gaps with a hybrid exchange-correlation functional because the semi-local functional underestimated them." ;
  <https://w3id.org/matsci-sam/metadata#editor> "Christopher Rauch" ;
  <https://w3id.org/matsci-sam/metadata#changeNote> "Initial contribution" .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#act_revision_87> a prov:Activity ;
  rdfs:label "Write definition" ;
  <https://w3id.org/matsci-sam/metadata#at> "2026-07-26 11:19:53.956523+00" ;
  <https://w3id.org/matsci-sam/metadata#source> "initial" .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#user_81> a prov:Person ;
  rdfs:label "Christopher Rauch" .
_:example_cf26a2896b1c3ca8_1_1 a prov:Entity ;
  rdfs:label "Definition 1 · example 1" ;
  prov:value "The authors recomputed the band gaps with a hybrid exchange-correlation functional because the semi-local functional underestimated them." ;
  <https://w3id.org/matsci-sam/metadata#definitionNumber> "1" ;
  <https://w3id.org/matsci-sam/metadata#exampleNumber> "1" ;
  <https://w3id.org/matsci-sam/metadata#legacyBackfill> "yes" ;
  <https://w3id.org/matsci-sam/metadata#origin> "Imported legacy example; exact source, actor, and time were not recorded" .
_:publishExample_cf26a2896b1c3ca8_1_1 a prov:Activity ;
  rdfs:label "Import legacy example" ;
  <https://w3id.org/matsci-sam/metadata#legacyBackfill> "yes" ;
  <https://w3id.org/matsci-sam/metadata#origin> "Legacy import; publication time was not recorded" .
_:featureExample_cf26a2896b1c3ca8_1_1 a prov:Activity ;
  rdfs:label "Import featured state for example 1" ;
  <https://w3id.org/matsci-sam/metadata#decision> "import legacy featured state" ;
  <https://w3id.org/matsci-sam/metadata#legacyBackfill> "yes" ;
  <https://w3id.org/matsci-sam/metadata#origin> "Selector and selection time were not recorded" .
_:featuredExample_cf26a2896b1c3ca8_1_1 a prov:Entity ;
  rdfs:label "Featured example 1" ;
  <https://w3id.org/matsci-sam/metadata#definitionNumber> "1" ;
  <https://w3id.org/matsci-sam/metadata#exampleNumber> "1" ;
  <https://w3id.org/matsci-sam/metadata#state> "active" ;
  <https://w3id.org/matsci-sam/metadata#legacyBackfill> "yes" ;
  <https://w3id.org/matsci-sam/metadata#origin> "Selection time was not recorded" .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#act_refine_12> a prov:Activity ;
  rdfs:label "Refine definition (round 1)" ;
  <https://w3id.org/matsci-sam/metadata#at> "2026-07-26 11:20:06.453744+00" ;
  <https://w3id.org/matsci-sam/metadata#model> "gemma4:26b" ;
  <https://w3id.org/matsci-sam/metadata#status> "kept" .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#model_gemma4%3A26b> a prov:SoftwareAgent ;
  rdfs:label "gemma4:26b" .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#prompt_c6cf56cb021e9916> a prov:Entity ;
  rdfs:label "prompt: refine" ;
  prov:value "You are a materials science editor reviewing a user's draft definition of a term. Improve the draft: keep the user's intent and any correct content, but make the definition precise, concise, and consistent with how the term is used in the materials science literature. Correct factual errors. Return a revised definition and one example sentence using the term; improve the user's example if it is weak, or keep its substance if it is good. If the user gives feedback on your previous suggestion, revise your suggestion to address that feedback while keeping the definition technically accurate." ;
  <https://w3id.org/matsci-sam/metadata#hash> "c6cf56cb021e9916" ;
  <https://w3id.org/matsci-sam/metadata#promptKey> "refine" .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#refine_sug_12> a prov:Entity ;
  rdfs:label "Suggestion (round 1)" ;
  prov:value "An approximation used within Density Functional Theory (DFT) to account for the exchange and correlation energy of an electron system. Because the exact functional form of these many-body interactions is unknown, it must be modeled using various approximations (such as LDA, GGA, or hybrids). The choice of functional is a primary source of systematic error in DFT calculations; therefore, the specific functional used must always be reported to ensure reproducibility and interpretability." ;
  <https://w3id.org/matsci-sam/metadata#example> "The authors employed a hybrid exchange-correlation functional to improve the accuracy of the predicted band gaps, as standard semi-local functionals tend to significantly underestimate them." .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/definitions/1/revisions/1> prov:specializationOf <https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/definitions/1> .

<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/definitions/1/revisions/1> prov:wasDerivedFrom <https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional> .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/definitions/1/revisions/1> prov:wasGeneratedBy <https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#act_revision_87> .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#act_revision_87> prov:wasAssociatedWith <https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#user_81> .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/definitions/1/revisions/1> prov:wasAttributedTo <https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#user_81> .
_:example_cf26a2896b1c3ca8_1_1 prov:wasGeneratedBy _:publishExample_cf26a2896b1c3ca8_1_1 .
_:publishExample_cf26a2896b1c3ca8_1_1 prov:used <https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/definitions/1> .
_:featureExample_cf26a2896b1c3ca8_1_1 prov:used _:example_cf26a2896b1c3ca8_1_1 .
_:featureExample_cf26a2896b1c3ca8_1_1 prov:used <https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/definitions/1> .
_:featuredExample_cf26a2896b1c3ca8_1_1 prov:wasGeneratedBy _:featureExample_cf26a2896b1c3ca8_1_1 .
_:featuredExample_cf26a2896b1c3ca8_1_1 prov:wasDerivedFrom _:example_cf26a2896b1c3ca8_1_1 .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#act_refine_12> prov:wasAssociatedWith <https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#user_81> .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#act_refine_12> prov:wasAssociatedWith <https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#model_gemma4%3A26b> .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#act_refine_12> prov:used <https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#prompt_c6cf56cb021e9916> .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#act_refine_12> prov:used <https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/definitions/1/revisions/1> .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#refine_sug_12> prov:wasGeneratedBy <https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#act_refine_12> .
<https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#refine_sug_12> prov:wasAttributedTo <https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/provenance#model_gemma4%3A26b> .