Multichannel L-Absorption Calculations by Analytical Continuation of Green’s Function into Complex Energy Plane

  • Anna Taranukhina
  • Alexander Novakovich
  • Vladislav Kochetov
Conference paper
Part of the Springer Proceedings in Physics book series (SPPHY, volume 204)

Abstract

X-ray \(L_{2,3}\) absorption spectra are dominated by transitions to d states which are either continuum states rapidly varying with the energy or collapsed bound states formed in the field of the 2p hole in the absorbing atom. Computing such spectra requires extremely small step in the real energy scale making the calculations time-consuming even in a single-particle approach. In this paper we present an efficient procedure of solving this problem within the multichannel multiple scattering real–space Green’s function (MCMS-GF) method which takes into account the strong impact of electron-hole correlations on \(L_{2,3}\)-edge spectra. A new numerical scheme is based on the analytical continuation of the Green’s function to complex energies. The applicability of this approach is demonstrated by computing the K \(L_{2,3}\)-edge spectrum for potassium fluoride.

Notes

Acknowledgements

The authors especially thank Calogero Renzo Natoli for collaboration, fruitful discussions, comments and suggestions on this line of researches. We are grateful to Didier Sébilleau for collaboration; without his enthusiasm and leadership the project could not be successful. We also thank Peter Krüger for stimulating discussion on the topic of research. A.T. would like to acknowledge financial support from the Ministry of Education and Science of the Russian Federation (project 3.5398.2017/8.9). Parts of this work have been funded by European FP7 MSNano network under Grant Agreement No. PIRSES-GA-2012-317554 and COST Action MP 1306 EUSpec.

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Copyright information

© Springer International Publishing AG, part of Springer Nature 2018

Authors and Affiliations

  • Anna Taranukhina
    • 1
  • Alexander Novakovich
    • 2
  • Vladislav Kochetov
    • 1
    • 3
  1. 1.Faculty of PhysicsSouthern Federal UniversityRostov-on-DonRussia
  2. 2.Institute of PhysicsSouthern Federal UniversityRostov-on-DonRussia
  3. 3.Université de Rennes-1Rennes CedexFrance

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