Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313178567> ?p ?o ?g. }
Showing items 1 to 83 of
83
with 100 items per page.
- W4313178567 endingPage "3407" @default.
- W4313178567 startingPage "3392" @default.
- W4313178567 abstract "Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies provide a benchmark for the validation of new software to calculate such potentials. In addition, basic atomic-scale electronic properties such as the (first) ionization energy provide a simple check on the approximation used in the calculation method. We present a comparison of the total energies and ionization energies of atoms Z = 1 - 92 calculated in density functional theory with several levels of exchange-correlation functional and the Hartree-Fock method, comparing ionization energies to experiment. We also investigate the role of relativistic treatment on these energies." @default.
- W4313178567 created "2023-01-06" @default.
- W4313178567 creator A5004257005 @default.
- W4313178567 creator A5025939689 @default.
- W4313178567 creator A5043922940 @default.
- W4313178567 creator A5065138751 @default.
- W4313178567 date "2022-01-01" @default.
- W4313178567 modified "2023-09-30" @default.
- W4313178567 title "Exchange-Correlation Functional Comparison of Electronic Energies in Atoms Using a Grid Basis" @default.
- W4313178567 cites W1538936441 @default.
- W4313178567 cites W1971366228 @default.
- W4313178567 cites W1981368803 @default.
- W4313178567 cites W2009143317 @default.
- W4313178567 cites W2009448696 @default.
- W4313178567 cites W2016662953 @default.
- W4313178567 cites W2032719166 @default.
- W4313178567 cites W2038533471 @default.
- W4313178567 cites W2052637367 @default.
- W4313178567 cites W2054704030 @default.
- W4313178567 cites W2070650036 @default.
- W4313178567 cites W2073694506 @default.
- W4313178567 cites W2120145199 @default.
- W4313178567 cites W2154028417 @default.
- W4313178567 cites W2310703973 @default.
- W4313178567 cites W2608596101 @default.
- W4313178567 cites W2625368453 @default.
- W4313178567 cites W2963657244 @default.
- W4313178567 cites W3103290777 @default.
- W4313178567 cites W3202198101 @default.
- W4313178567 cites W4200504577 @default.
- W4313178567 cites W4248585382 @default.
- W4313178567 doi "https://doi.org/10.4236/jamp.2022.1011225" @default.
- W4313178567 hasPublicationYear "2022" @default.
- W4313178567 type Work @default.
- W4313178567 citedByCount "0" @default.
- W4313178567 crossrefType "journal-article" @default.
- W4313178567 hasAuthorship W4313178567A5004257005 @default.
- W4313178567 hasAuthorship W4313178567A5025939689 @default.
- W4313178567 hasAuthorship W4313178567A5043922940 @default.
- W4313178567 hasAuthorship W4313178567A5065138751 @default.
- W4313178567 hasBestOaLocation W43131785671 @default.
- W4313178567 hasConcept C121332964 @default.
- W4313178567 hasConcept C12426560 @default.
- W4313178567 hasConcept C145148216 @default.
- W4313178567 hasConcept C147192597 @default.
- W4313178567 hasConcept C152365726 @default.
- W4313178567 hasConcept C184779094 @default.
- W4313178567 hasConcept C198291218 @default.
- W4313178567 hasConcept C2524010 @default.
- W4313178567 hasConcept C30475298 @default.
- W4313178567 hasConcept C33923547 @default.
- W4313178567 hasConcept C62520636 @default.
- W4313178567 hasConceptScore W4313178567C121332964 @default.
- W4313178567 hasConceptScore W4313178567C12426560 @default.
- W4313178567 hasConceptScore W4313178567C145148216 @default.
- W4313178567 hasConceptScore W4313178567C147192597 @default.
- W4313178567 hasConceptScore W4313178567C152365726 @default.
- W4313178567 hasConceptScore W4313178567C184779094 @default.
- W4313178567 hasConceptScore W4313178567C198291218 @default.
- W4313178567 hasConceptScore W4313178567C2524010 @default.
- W4313178567 hasConceptScore W4313178567C30475298 @default.
- W4313178567 hasConceptScore W4313178567C33923547 @default.
- W4313178567 hasConceptScore W4313178567C62520636 @default.
- W4313178567 hasIssue "11" @default.
- W4313178567 hasLocation W43131785671 @default.
- W4313178567 hasOpenAccess W4313178567 @default.
- W4313178567 hasPrimaryLocation W43131785671 @default.
- W4313178567 hasRelatedWork W1650092638 @default.
- W4313178567 hasRelatedWork W1965232696 @default.
- W4313178567 hasRelatedWork W1973248222 @default.
- W4313178567 hasRelatedWork W1997073167 @default.
- W4313178567 hasRelatedWork W2017975019 @default.
- W4313178567 hasRelatedWork W2029823723 @default.
- W4313178567 hasRelatedWork W2053429217 @default.
- W4313178567 hasRelatedWork W2208424381 @default.
- W4313178567 hasRelatedWork W2387559928 @default.
- W4313178567 hasRelatedWork W2966300259 @default.
- W4313178567 hasVolume "10" @default.
- W4313178567 isParatext "false" @default.
- W4313178567 isRetracted "false" @default.
- W4313178567 workType "article" @default.