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Studies of self-interaction corrections in density functional theory
KTH, School of Biotechnology (BIO).
2007 (English)Licentiate thesis, comprehensive summary (Other scientific)
Place, publisher, year, edition, pages
Stockholm: KTH , 2007. , v, 27 p.
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-4450ISBN: 978-91-7178-648-7 (print)OAI: oai:DiVA.org:kth-4450DiVA: diva2:12346
Presentation
2007-05-24, FD41, KTH, AlbaNova, Stockholm, 11:00
Opponent
Supervisors
Note
QC 20101119Available from: 2007-06-20 Created: 2007-06-20 Last updated: 2011-09-02Bibliographically approved
List of papers
1. Core ionization potentials from self-interaction corrected Kohn-Sham Orbital energies
Open this publication in new window or tab >>Core ionization potentials from self-interaction corrected Kohn-Sham Orbital energies
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 127, no 17, 174110- p.Article in journal (Refereed) Published
Abstract [en]

We propose a simple self-interaction correction to Kohn-Sham orbital energies in order to apply ground state Kohn-Sham density functional theory to accurate predictions of core electron binding energies and chemical shifts. The proposition is explored through a series of calculations of organic compounds of different sizes and types. Comparison is made versus experiment and the " ΔKohn -Sham" method employing separate state optimizations of the ground and core hole states, with the use of the B3LYP functional and different basis sets. A parameter α is introduced for a best fitting of computed and experimental ionization potentials. It is found that internal parametrizations in terms of basis set expansions can be well controlled. With a unique α=0.72 and basis set larger than 6-31G, the core ionization energies (IPs) of the self-interaction corrected Kohn-Sham calculations fit quite well to the experimental values. Hence, self-interaction corrected Kohn-Sham calculations seem to provide a promising tool for core IPs that combines accuracy and efficiency.

Keyword
Binding energy, Chemical shift, Density functional theory, Electrons, Organic compounds
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-8409 (URN)10.1063/1.2777141 (DOI)000250787300012 ()2-s2.0-35948963605 (Scopus ID)
Note
QC 20100906. Previous title: Self-interaction correction to Kohn-Sham core orbital energies in molecules.Available from: 2008-05-09 Created: 2008-05-09 Last updated: 2017-12-14Bibliographically approved
2. Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra
Open this publication in new window or tab >>Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra
Show others...
2007 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 76, no 2, 022506- p.Article in journal (Refereed) Published
Abstract [en]

We outline an approach within time-dependent density functional theory that predicts x-ray spectra on an absolute scale. The approach rests on a recent formulation of the resonant-convergent first-order polarization propagator [P. Norman , J. Chem. Phys. 123, 194103 (2005)] and corrects for the self-interaction energy of the core orbital. This polarization propagator approach makes it possible to directly calculate the x-ray absorption cross section at a particular frequency without explicitly addressing the excited-state spectrum. The self-interaction correction for the employed density functional accounts for an energy shift of the spectrum, and fully correlated absolute-scale x-ray spectra are thereby obtained based solely on optimization of the electronic ground state. The procedure is benchmarked against experimental spectra of a set of small organic molecules at the carbon, nitrogen, and oxygen K edges.

Keyword
Benchmarking, Carbon, Density functional theory, Excited states, Ground state, Nitrogen, Optimization, Oxygen, Polarization, Energy shift, Organic molecules, Polarization propagator, Self-interaction energy
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-8410 (URN)10.1103/PhysRevA.76.022506 (DOI)000249154900062 ()2-s2.0-34548203136 (Scopus ID)
Note
QC 20100914Available from: 2008-05-09 Created: 2008-05-09 Last updated: 2017-12-14Bibliographically approved
3. Perdew-Zunger self-interaction corrections in density functional calculations of transition barriers of hydrogen abstraction reactions
Open this publication in new window or tab >>Perdew-Zunger self-interaction corrections in density functional calculations of transition barriers of hydrogen abstraction reactions
(English)Article in journal (Other academic) Submitted
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-8411 (URN)
Note
QS 20120327Available from: 2008-05-09 Created: 2008-05-09 Last updated: 2012-03-27Bibliographically approved

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