Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Restricted density functional theory of linear time-dependent properties in open-shell molecules
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0003-2729-0290
KTH, Superseded Departments, Biotechnology.
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-9123-8174
Show others and affiliations
2003 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 119, no 1, 34-46 p.Article in journal (Refereed) Published
Abstract [en]

In this paper we report the derivation and the performance of a spin-restricted density functional formalism for linear time-dependent properties in open-shell molecules. The formalism is based on an exponential parameterization of the density operator with the response functions defined through Ehrenfest's principle. In addition to the derivation of formulas, details of implementation are given as well as a discussion of numerical results for excitation energies and dynamic polarizabilities for a selected set of radicals.

Place, publisher, year, edition, pages
2003. Vol. 119, no 1, 34-46 p.
Keyword [en]
ELECTRONIC ABSORPTION-SPECTRA, HYDROCARBON RADICAL CATIONS, EXCITATION-ENERGIES, RESPONSE THEORY, LOCAL-DENSITY, CONJUGATED MOLECULES, EXCITED-STATES, BASIS-SETS, APPROXIMATION, POLARIZABILITIES
National Category
Physical Sciences Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-13643DOI: 10.1063/1.1577329ISI: 000183585400006OAI: oai:DiVA.org:kth-13643DiVA: diva2:326850
Note
QC 20100624Available from: 2010-06-24 Created: 2010-06-22 Last updated: 2017-12-12Bibliographically approved
In thesis
1. Density Functional Theory for EPR and NMR Spin Hamiltonian Parameters
Open this publication in new window or tab >>Density Functional Theory for EPR and NMR Spin Hamiltonian Parameters
2004 (English)Doctoral thesis, comprehensive summary (Other scientific)
Place, publisher, year, edition, pages
Stockholm: KTH, 2004. v, 51 p.
Keyword
DFT, EPR, NMR, response theory
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-3760 (URN)91-7283-748-9 (ISBN)
Public defence
2004-05-27, 00:00
Note
QC 20100622Available from: 2004-05-26 Created: 2004-05-26 Last updated: 2011-09-16Bibliographically approved
2. Density functional theory for magnetic resonance parameters of radicals
Open this publication in new window or tab >>Density functional theory for magnetic resonance parameters of radicals
2003 (English)Licentiate thesis, comprehensive summary (Other scientific)
Place, publisher, year, edition, pages
Stockholm: KTH, 2003. vii, 30 p.
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-1610 (URN)91-7283-498-6 (ISBN)
Note
QC 20100629Available from: 2003-08-26 Created: 2003-08-26 Last updated: 2010-06-29Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Vahtras, OlavÅgren, Hans

Search in DiVA

By author/editor
Rinkevicius, ZilvinasSalek, PawelVahtras, OlavÅgren, Hans
By organisation
Biotechnology
In the same journal
Journal of Chemical Physics
Physical SciencesChemical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 54 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf