First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach

Research output: Contribution to journalArticle


  • Søren Smidstrup
  • Daniele Stradi
  • Jess Wellendorff
  • Petr A. Khomyakov
  • Ulrik G. Vej-Hansen
  • Maeng Eun Lee
  • Tushar Ghosh
  • Elvar Jónsson
  • Hannes Jonsson

  • Kurt Stokbro

Research units

  • QuantumWise A/S
  • University of Iceland


We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the system is described as a truly semi-infinite solid with a surface region coupled to an electron reservoir, thereby overcoming several fundamental drawbacks of the traditional slab approach. The versatility of the method is demonstrated with several applications to surface physics and chemistry problems that are inherently difficult to address properly with the slab method, including metal work function calculations, band alignment in thin-film semiconductor heterostructures, surface states in metals and topological insulators, and surfaces in external electrical fields. Results obtained with the surface Green's-function method are compared to experimental measurements and slab calculations to demonstrate the accuracy of the approach.


Original languageEnglish
Article number195309
Pages (from-to)1-17
JournalPhysical Review B
Issue number19
Publication statusPublished - 30 Nov 2017
MoE publication typeA1 Journal article-refereed

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