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Atomic C-6 dispersion coefficients: a four-component relativistic Kohn-Sham study
University of Strasbourg, France .
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
University of Toulouse 3, France .
2012 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 110, no 19-20, 2535-2541 p.Article in journal (Refereed) Published
Abstract [en]

We present C-6 homo- and heteroatomic dispersion coefficients for all closed-shell atoms of the periodic table based on dipole-dipole polarizabilities at imaginary frequencies calculated using our recent extension of the complex polarization propagator approach to the four-component relativistic Kohn-Sham approach. Lack of proper reference data bars definite conclusions as to which density functional shows the overall best performance, and we therefore call for state-of-the-art wave function-based correlated calculations of dispersion coefficients. Scalar relativistic effects are significant already for elements as light as zinc, whereas spin-orbit effects must be taken into account only for very heavy elements.

Place, publisher, year, edition, pages
Taylor and Francis: STM, Behavioural Science and Public Health Titles / Taylor and Francis , 2012. Vol. 110, no 19-20, 2535-2541 p.
Keyword [en]
van der Waals interaction, C6 dispersion coefficient, relativistic effects, density functional theory
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-86049DOI: 10.1080/00268976.2012.709283ISI: 000310570200024OAI: diva2:574932

Funding Agencies|Ministere de lEnseignement Superieur et de la Recherche (France)||Swedish Research Council|621-2010-5014|

Available from: 2012-12-07 Created: 2012-12-06 Last updated: 2012-12-07

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