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Multichannel Multiple Scattering Theory in R-Matrix Formalism

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Multiple Scattering Theory for Spectroscopies

Part of the book series: Springer Proceedings in Physics ((SPPHY,volume 204))

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Abstract

Multichannel multiple scattering theory (MCMS) in R-matrix formulation is introduced for x-ray absorption spectra calculations from spin-orbit split core-levels. A multichannel extension of scattering theory is motivated by the occurrence of strong electron correlation effects of the atomic multiplet type. MCMS is implemented in real-space multiple scattering theory with a correlated particle-hole wave function and the multichannel scattering matrix of the core-level site is computed using the variational R-matrix method. This affords an accurate and numerically efficient treatment of strong particle-hole configuration mixing induced by core-valence Coulomb coupling. Applications of MCMS to \(L_{2,3}\)-edge spectra of light transition elements are reviewed and shown to give excellent results for metallic and insulating Ca and Ti compounds, where long range band structure effects and particle-hole coupling must be treated on an equal footing.

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Acknowledgements

My deepest thanks go to Prof. Calogero “Rino” Natoli, the inventor of multichannel multiple scattering theory. Rino introduced me to this interesting subject and taught me all I know about multiple scattering theory. Without his vision, enthusiasm and great direct contribution, this project could not have been accomplished. Also, I am grateful to many people for advice and fruitful discussions over the years on various aspects of multiple scattering theory and correlation effects in core-level spectroscopy. These people include, in alphabetical order, Dr. Oana Bunau, Dr. Fabiana Da Pieve, Prof. Hubert Ebert, Prof. Frank de Groot, Dr. Keisuke Hatada, Dr. Yves Joly, Prof. Akio Kotani, Dr. Jan Minar, Dr. Didier Sébilleau and Dr. Ondřej Šipr. Finally I would like to thank Dr. Kuniko Hayakawa and Prof. Fabrizio Palumbo for their warm hospitality during my visits at the LNF-INFN in Frascati, where main ideas of this work emerged.

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Authors and Affiliations

  1. Graduate School of Engineering, Chiba University, Chiba, 263-8522, Japan

    Peter Krüger

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  1. Peter Krüger
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Correspondence to Peter Krüger .

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Editors and Affiliations

  1. Institut de Physique de Rennes (IPR), Univ Rennes, CNRS, UMR 6251, Rennes, France

    Didier Sébilleau

  2. Department Chemie, Ludwig-Maximilians-Universität München, Munich, Bavaria, Germany

    Keisuke Hatada

  3. Department Chemie, Ludwig-Maximilians-Universität München, Munich, Bavaria, Germany

    Hubert Ebert

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Krüger, P. (2018). Multichannel Multiple Scattering Theory in R-Matrix Formalism. In: Sébilleau, D., Hatada, K., Ebert, H. (eds) Multiple Scattering Theory for Spectroscopies. Springer Proceedings in Physics, vol 204. Springer, Cham. https://doi.org/10.1007/978-3-319-73811-6_5

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