articleThe Journal of Chemical PhysicsMay 27, 2020GREEN OA

S iesta : Recent developments and applications

AGAlberto GarcíaNPNick PapiorAAArsalan AkhtarEAEmilio ArtachoVBVolker Blum

Institut de Ciència de Materials de Barcelona · Technical University of Denmark · +20 more institutions

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Indexed inarxivcrossrefpubmed

Abstract

A review of the present status, recent enhancements, and applicability of the Siesta program is presented. Since its debut in the mid-1990s, Siesta's flexibility, efficiency, and free distribution have given advanced materials simulation capabilities to many groups worldwide. The core methodological scheme of Siesta combines finite-support pseudo-atomic orbitals as basis sets, norm-conserving pseudopotentials, and a real-space grid for the representation of charge density and potentials and the computation of their associated matrix elements. Here, we describe the more recent implementations on top of that core scheme, which include full spin-orbit interaction, non-repeated and multiple-contact ballistic…

Citation impact

513
total citations
FWCI
18.24
Percentile
100%
References
156
Citations per year

Authors

36
  • AG
    Alberto GarcíaCorresponding

    Institut de Ciència de Materials de Barcelona

  • NP
    Nick Papior

    Technical University of Denmark

  • AA
    Arsalan Akhtar

    Institut Català de Nanociència i Nanotecnologia

  • EA
    Emilio Artacho

    Ikerbasque, University of Cambridge, CIC nanoGUNE, Donostia International Physics Center

  • VB
    Volker Blum

    Duke University

Topics & keywords

Topics
Keywords
  • SIESTA (computer program)
  • Interfacing
  • Interoperability
  • Workflow
  • Interface (matter)
  • Data structure
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