Scalable properties of metal clusters: A comparative study of modern exchange-correlation functionals

Koitz, R.; Soini, T. M.; Genest, A.; Trickey, S. B.; Rosch, N.

doi:10.1063/1.4733670

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Document type:: Journal Article
Author(s):: Koitz, R.; Soini, T. M.; Genest, A.; Trickey, S. B.; Rosch, N.
Title:: Scalable properties of metal clusters: A comparative study of modern exchange-correlation functionals
Abstract:: The performance of eight generalized gradient approximation exchange-correlation (xc) functionals is assessed by a series of scalar relativistic all-electron calculations on octahedral palladium model clusters Pd-n with
Congress title:: ISI Document Delivery No.: 981CU Times Cited: 1 Cited Reference Count: 52 Koitz, Ralph Soini, Thomas M. Genest, Alexander Trickey, S. B. Roesch, Notker International Graduate School of Science and Engineering (IGSSE) of TU Munchen; Fonds der Chemischen Industrie (Germany); U.S. Dept. of Energy [DE-SC-0002139] We thank Dr. Alexei V. Matveev for his contribution to implementing the xc functionals and for helpful discussions. T. S is grateful for financial support by the International Graduate School of Science and Engineering (IGSSE) of TU Munchen. The work of N.R was supported in part by the Fonds der Chemischen Industrie (Germany). S. B. T was supported in part by U.S. Dept. of Energy Grant DE-SC-0002139. We gratefully acknowledge generous computing resources at Leibniz Rechenzentrum Munchen. 1 Amer inst physics Melville «
ISI Document Delivery No.: 981CU Times Cited: 1 Cited Reference Count: 52 Koitz, Ralph Soini, Thomas M. Genest, Alexander Trickey, S. B. Roesch, Notker International Graduate School of Science and Engineering (IGSSE) of TU Munchen; Fonds der Chemischen Industrie (Germany); U.S. Dept. of Energy [DE-SC-0002139] We thank Dr. Alexei V. Matveev for his contribution to implementing the xc functionals and for helpful discussions. T. S is grateful for financial support by the International Graduate Sc... »
Journal title:: Journal of Chemical Physics
Year:: 2012
Journal volume:: 137
Journal issue:: 3
Pages contribution:: 9
Fulltext / DOI:: doi:10.1063/1.4733670
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