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es2ms: Interface from Electronic Structure Codes to Multiple Scattering Codes

  • Naoki Komiya
  • Fukiko Ota
  • Junqing Xu
  • Keisuke Hatada
Conference paper
Part of the Springer Proceedings in Physics book series (SPPHY, volume 204)

Abstract

We present an interface package, called es2ms (Xu J et al. Comput Phys Commun, 203:331, 2016, [1]) for passing self-consistent charge density and potential from Electronic Structure (ES) codes to Multiple Scattering (MS) codes. MS theory is based on the partitioning of the space by atomic-size scattering sites, so that the code provides the charge densities and potentials for each scattering site. For pseudopotential codes, the interface solves Poisson equation to construct the all-electron potential on the radial mesh which is used to solve the transition operators (T-matrix) and Green’s functions in MS codes. For Gaussian basis set programs, we solve recurrence relations to obtain the Coulomb potential. We describe the algorithms of the interface and an example.

Notes

Acknowledgements

Parts of this work have been funded by European FP7 MSNano network under Grant Agreement No. PIRSES-GA-2012-317554 and COST Action MP1306 EUSpec and the European FP7 MS-BEEM (Grant Agreement No. PIEF-GA-2013-625388).

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Copyright information

© Springer International Publishing AG, part of Springer Nature 2018

Authors and Affiliations

  • Naoki Komiya
    • 1
  • Fukiko Ota
    • 1
  • Junqing Xu
    • 2
  • Keisuke Hatada
    • 3
  1. 1.Graduate School of Advanced Integration ScienceChiba UniversityChibaJapan
  2. 2.Department für Geo- und UmweltwissenschaftenLudwig Maximilians Universität MünchenMünchenGermany
  3. 3.Department ChemieLudwig-Maximilians-Universität MünchenMunich, BavariaGermany

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