DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, Yong-Hoon | ko |
dc.contributor.author | Stadele, M | ko |
dc.contributor.author | Martin, RM | ko |
dc.date.accessioned | 2013-03-02T19:02:42Z | - |
dc.date.available | 2013-03-02T19:02:42Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 1999-11 | - |
dc.identifier.citation | PHYSICAL REVIEW A, v.60, no.5, pp.3633 - 3640 | - |
dc.identifier.issn | 1050-2947 | - |
dc.identifier.uri | http://hdl.handle.net/10203/75050 | - |
dc.description.abstract | We report density-functional studies of several small molecules (H(2), N(2), CO, H(2)O, and CH(4)) within the Krieger-Li-Iafrate (KLI) approximation to the exact Kohn-Sham local exchange potential, using a three-dimensional real-space finite-difference pseudopotential method. It is found that the exchange-only KLI approximation leads to markedly improved eigenvalue spectra compared to those obtained within the standard local-density approximation (LDA), the generalized gradient approximation (GGA), and the Hartree-Fock (HF) method. For structural properties, exchange-only KLI approximation results are close to the corresponding HF values. We find that the addition of LDA or GGA correlation energy functionals does not lead to systematic improvements. [S1050-2947(99)08111-1]. | - |
dc.language | English | - |
dc.publisher | AMER PHYSICAL SOC | - |
dc.subject | GENERALIZED-GRADIENT APPROXIMATION | - |
dc.subject | DIFFERENCE-PSEUDOPOTENTIAL METHOD | - |
dc.subject | ELECTRONIC-STRUCTURE CALCULATIONS | - |
dc.subject | EXCHANGE-CORRELATION POTENTIALS | - |
dc.subject | KOHN-SHAM EXCHANGE | - |
dc.subject | LOCAL SPIN-DENSITY | - |
dc.subject | DERIVATIVE DISCONTINUITIES | - |
dc.subject | DIATOMIC-MOLECULES | - |
dc.subject | ENERGY | - |
dc.subject | ATOMS | - |
dc.title | Density-functional study of small molecules within the Krieger-Li-Iafrate approximation | - |
dc.type | Article | - |
dc.identifier.wosid | 000083768800044 | - |
dc.identifier.scopusid | 2-s2.0-0001402577 | - |
dc.type.rims | ART | - |
dc.citation.volume | 60 | - |
dc.citation.issue | 5 | - |
dc.citation.beginningpage | 3633 | - |
dc.citation.endingpage | 3640 | - |
dc.citation.publicationname | PHYSICAL REVIEW A | - |
dc.identifier.doi | 10.1103/PhysRevA.60.3633 | - |
dc.contributor.localauthor | Kim, Yong-Hoon | - |
dc.contributor.nonIdAuthor | Stadele, M | - |
dc.contributor.nonIdAuthor | Martin, RM | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | GENERALIZED-GRADIENT APPROXIMATION | - |
dc.subject.keywordPlus | DIFFERENCE-PSEUDOPOTENTIAL METHOD | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE CALCULATIONS | - |
dc.subject.keywordPlus | EXCHANGE-CORRELATION POTENTIALS | - |
dc.subject.keywordPlus | KOHN-SHAM EXCHANGE | - |
dc.subject.keywordPlus | LOCAL SPIN-DENSITY | - |
dc.subject.keywordPlus | DERIVATIVE DISCONTINUITIES | - |
dc.subject.keywordPlus | DIATOMIC-MOLECULES | - |
dc.subject.keywordPlus | ENERGY | - |
dc.subject.keywordPlus | ATOMS | - |
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