Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation (Articolo in rivista) (literal)

Anno

• 2008-01-01T00:00:00+01:00 (literal)

Alternative label

• Weimer, M; Della Sala, F; Gorling, A (2008)
  Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation
  
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Weimer, M; Della Sala, F; Gorling, A (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 128 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• \"[Weimer, Martin; Goerling, Andreas] Univ Erlangen Nurnberg, Ctr Mol Mat, Lehrstuhl Theoret Chem & Interdisciplinary, D-91058 Erlangen, Germany; [Della Sala, Fabio] Univ Salento, INFM, CNR, Natl Nanotechnol Lab, I-73100 Lecce, Italy (literal)

Titolo

• Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation (literal)

Abstract

• An approach to treat static correlation within a density-functional framework is presented. To that end, a multiconfiguration optimized effective potential (MCOEP) method is derived. In contrast to standard multiconfiguration self-consistent field (MCSCF) methods and previous combinations of MCSCF procedures with density-functional theory, the MCOEP method yields well-defined physically meaningful orbital and eigenvalue spectra. In addition to the electronic ground state also excited electronic states can be described. The MCOEP method is implemented invoking the localized Hartree-Fock approximation, leading to a multiconfiguration localized Hartree-Fock approach. Applications of the new method to the dissociation of the hydrogen molecule and the isomerization of ethene and cyclobutadiene show that it is capable of describing situations that are characterized by strong static correlation (c) 2008 American Institute of Physics. (literal)

Prodotto di

• Nanotecnologie molecolari (MD.P06.007.001) (Modulo)
• Sviluppo di nuovi metodi della teoria del funzionale densità per lo studio di molecole organiche isolate e interagenti con substrati metallici (PM.P07.004.009) (Modulo)

Autore CNR

• FABIO DELLA SALA (Unità di personale interno)

Insieme di parole chiave

• Parole chiave di "Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• FABIO DELLA SALA (Unità di personale interno)

Prodotto

• Nanotecnologie molecolari (MD.P06.007.001) (Modulo)
• Sviluppo di nuovi metodi della teoria del funzionale densità per lo studio di molecole organiche isolate e interagenti con substrati metallici (PM.P07.004.009) (Modulo)

Insieme di parole chiave di

• Parole chiave di "Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation" (Insieme di parole chiave)