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Static and frequency-dependent dipole-dipole polarizabilities of all closed-shell atoms up to radium: A four-component relativistic DFT study
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
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2008 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 9, no 3, 445-453 p.Article in journal (Refereed) Published
Abstract [en]

We test the performance of four-component relativistic density functional theory by calculating the static and frequency-dependent electric dipole-dipole polarizabilities of all (ground-state) closed-shell atoms-up to Ra. We consider 12 nonrelativistic functionals, including three asymptotically, shape-corrected functionals, by using two smooth interpolation schemes introduced by the Baerends group: the gradient-regulated asymptotic connection (GRAC) procedure and the statistical averaging of (model) orbital potentials (SAOP). Basis sets of doubly augmented triple-zeta quality are used. The results are compared to experimental data or to accurate ob initio results. The reference static electric dipole polarizability of palladium has been obtained by finite-field calculations using the coupled-cluster singles, doubles, and perturbative triples method within this work. The best overall performance is obtained using hybrid functionals and their GRAC shape-corrected versions. The performance of SAOP is among the best for nonhybrid functionals for Group 18 atoms but its precision degrades when considering the full set of atoms. In general, we find that conclusions based on results obtained for the rare-gas atoms are not necessarily representative of the complete set of atoms. GRAC cannot be used with effective core potentials since the asymptomatic correction is switched on in the core region.

Place, publisher, year, edition, pages
2008. Vol. 9, no 3, 445-453 p.
Keyword [en]
ab initio calculations, closed-shell atoms, density functional, calculations, polarizability, quantum chemistry, density-functional-theory, exchange-correlation potentials, correlated, molecular calculations, correct asymptotic-behavior, gaussian-basis, sets, kohn-sham theory, fractional particle number, polarized, basis-sets, derivative discontinuities, excitation-energies
URN: urn:nbn:se:kth:diva-17348DOI: 10.1002/cphc.200700504ISI: 000253618500013ScopusID: 2-s2.0-40149112009OAI: diva2:335392
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Salek, Pawel
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Theoretical Chemistry
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