Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Time-dependent closed and open-shell density functional theory from the perspective of partitioning techniques and projections
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.ORCID-id: 0000-0003-2729-0290
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.ORCID-id: 0000-0002-9123-8174
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.ORCID-id: 0000-0002-1763-9383
2009 (engelsk)Inngår i: Journal of Molecular Structure: THEOCHEM, ISSN 0166-1280, Vol. 914, nr 1-3, s. 50-59Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

The formalism of time-dependent density functional theory and density functional response functions is reviewed from the perspective of partitioning techniques and projections, the hallmark of the school of quantum chemistry represented by P.O. Lowdin. Extension to open-shell density functional theory is described, reviewing some of its common problems. Sample calculations on hyper-Raleigh scattering in the diamagnetic and paramagnetic complexes of copper bound to (glycyl)glycine dipeptide are presented.

sted, utgiver, år, opplag, sider
2009. Vol. 914, nr 1-3, s. 50-59
Emneord [en]
TDDFT, Partitioning techniques, Projections, Response theory, Open-shell systems, perturbation-theory, energy eigenvalues, schrodinger equation, ground-state, lower bounds, basis sets, exchange, complexes, molecules, formalism
Identifikatorer
URN: urn:nbn:se:kth:diva-18959DOI: 10.1016/j.theochem.2009.05.032ISI: 000271726100007Scopus ID: 2-s2.0-70349729850OAI: oai:DiVA.org:kth-18959DiVA, id: diva2:337006
Merknad
QC 20100525Tilgjengelig fra: 2010-08-05 Laget: 2010-08-05 Sist oppdatert: 2017-12-12bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekstScopus

Personposter BETA

Vahtras, OlavÅgren, Hans

Søk i DiVA

Av forfatter/redaktør
Rinkevicius, ZilvinasVahtras, OlavÅgren, Hans
Av organisasjonen
I samme tidsskrift
Journal of Molecular Structure: THEOCHEM

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 52 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf