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Time-dependent closed and open-shell density functional theory from the perspective of partitioning techniques and projections
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-2729-0290
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-9123-8174
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
2009 (English)In: Journal of Molecular Structure: THEOCHEM, ISSN 0166-1280, Vol. 914, no 1-3, 50-59 p.Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
2009. Vol. 914, no 1-3, 50-59 p.
Keyword [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
Identifiers
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: diva2:337006
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Vahtras, OlavÅgren, Hans

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