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Siesta: Recent developments and applications

Publicated to:JOURNAL OF CHEMICAL PHYSICS. 152 (20): 204108- - 2020-05-29 152(20), DOI: 10.1063/5.0005077

Authors: García A; Papior N; Akhtar A; Artacho E; Blum V; Bosoni E; Brandimarte P; Brandbyge M; Cerdá JI; Corsetti F; Cuadrado R; Dikan V; Ferrer J; Gale J; García-Fernández P; García-Suárez VM; García S; Huhs G; Illera S; Korytár R; Koval P; Lebedeva I; Lin L; López-Tarifa P; Mayo SG; Mohr S; Ordejón P; Postnikov A; Pouillon Y; Pruneda M; Robles R; Sánchez-Portal D; Soler JM; Ullah R; Yu VWZ; Junquera J

Affiliations

Barcelona Super Comp Ctr, C Jordi Girona 29, Barcelona 08034, Spain - Author
Basque Fdn Sci, Ikerbasque, Bilbao 48011, Spain - Author
BIST, Campus UAB, Bellaterra 08193, Spain - Author
Centro Nacional de Supercomputacion - Author
Charles Univ Prague, Fac Math & Phys, Dept Condensed Matter Phys, Ke Karlovu 5, Prague 12116 2, Czech Republic - Author
Charles University - Author
CIC Nanogune BRTA, Tolosa Hiribidea 76, San Sebastian 20018, Spain - Author
CSIC - Instituto de Ciencia de Materiales de Barcelona (ICMAB) - Author
CSIC - Instituto de Ciencia de Materiales de Madrid (ICMM) - Author
CSIC UPV Centro de Fisica de Materials CFM - Author
CSIC, Catalan Inst Nanosci & Nanotechnol ICN2, Campus UAB, Bellaterra 08193, Spain - Author
Ctr Mixto CSIC UPV EHU, Ctr Fis Mat, Paseo Manuel de Lardizabal 5, Donostia San Sebastian 20018, Spain - Author
Curtin Univ, Sch Mol & Life Sci, Curtin Inst Computat, Inst Geosci Res TIGeR, POB U1987, Perth, WA 6845, Australia - Author
Curtin University of Technology, The Institute for Geoscience Research - Author
Danmarks Tekniske Universitet - Author
Donostia Int Phys Ctr DIPC, Paseo Manuel de Lardizabal 4, Donostia San Sebastian 20018, Spain - Author
Donostia International Physics Center - Author
Duke Univ, Dept Chem, Durham, NC 27708 USA - Author
Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA - Author
Duke University - Author
Inst Ciencia Mat Barcelona ICMAB CSIC, E-08193 Bellaterra, Spain - Author
Inst Ciencia Mat Madrid ICMM CSIC, Madrid 28049, Spain - Author
Institut Catala de Nanociencia i Nanotecnologia - Author
Laboratoire de Chimie et de Physique Approche Multi-échelles des Milieux Complexes (LCP-A2MC) - Author
Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA - Author
Simune Atomist SL, Tolosa Hiribidea 76, Donostia San Sebastian 20018, Spain - Author
Tech Univ Denmark, Ctr Nanostruct Graphene CNG, DTU Phys, DK-2800 Lyngby, Denmark - Author
Tech Univ Denmark, DTU Comp Ctr, DK-2800 Lyngby, Denmark - Author
Tolosa Hiribidea - Author
Tolosa Hiribidea 76 - Author
Univ Autonoma Madrid, Dept Fis Mat Condensada, Madrid 28049, Spain - Author
Univ Autonoma Madrid, Inst Fis Mat Condensada IFIMAC, Madrid 28049, Spain - Author
Univ Basque Country, Dept Fis Mat, Paseo Manuel de Lardizabal 3, Donostia San Sebastian 20018, Spain - Author
Univ Calif Berkeley, Dept Math, Berkeley, CA 94720 USA - Author
Univ Cambridge, Cavendish Lab, Theory Condensed Matter, Cambridge CB3 OHE, England - Author
Univ Cantabria, Dept Ciencias Tierra & Fis Mat Condensada, Cantabria Campus Int,Ave Castros S-N, Santander 39005, Spain - Author
Univ Lorraine, LCP A2MC, 1 Bd Arago, F-57078 Metz, France - Author
Univ Oviedo, Dept Phys, Oviedo 33007, Spain - Author
Univ Oviedo, Nanomat & Nanotechnol Res Ctr, CSIC, Oviedo 33007, Spain - Author
Universidad Autónoma de Madrid - Author
Universidad de Cantabria - Author
Universidad de Oviedo - Author
University of California, Berkeley - Author
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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 electron transport, density functional theory (DFT)+U and hybrid functionals, time-dependent DFT, novel reduced-scaling solvers, density-functional perturbation theory, efficient van der Waals non-local density functionals, and enhanced molecular-dynamics options. In addition, a substantial effort has been made in enhancing interoperability and interfacing with other codes and utilities, such as wannier90 and the second-principles modeling it can be used for, an AiiDA plugin for workflow automatization, interface to Lua for steering Siesta runs, and various post-processing utilities. Siesta has also been engaged in the Electronic Structure Library effort from its inception, which has allowed the sharing of various low-level libraries, as well as data standards and support for them, particularly the PSeudopotential Markup Language definition and library for transferable pseudopotentials, and the interface to the ELectronic Structure Infrastructure library of solvers. Code sharing is made easier by the new open-source licensing model of the program. This review also presents examples of application of the capabilities of the code, as well as a view of on-going and future developments.

Keywords

ApproximationDensity-functional theoryEdgeEfficientElastic band methodElectronic-structure calculationsModelMolecular-dynamicsTight-bindingTransport

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal JOURNAL OF CHEMICAL PHYSICS due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2020, it was in position 9/37, thus managing to position itself as a Q1 (Primer Cuartil), in the category Physics, Atomic, Molecular & Chemical.

This publication has been distinguished as a “Highly Cited Paper” by the agencies WoS (ESI, Clarivate) and ESI (Clarivate), meaning that it ranks within the top 1% of the most cited articles in its thematic field during the year of its publication. In terms of the observed impact of the contribution, this work is considered one of the most influential worldwide, as it is recognized as highly cited. (source consulted: ESI Nov 14, 2024)

And this is evidenced by the extremely high normalized impacts through some of the main indicators of this type, which, although dynamic over time and dependent on the set of average global citations at the time of calculation, already indicate that they are well above the average in different agencies:

  • Normalization of citations relative to the expected citation rate (ESI) by the Clarivate agency: 12.4 (source consulted: ESI Nov 14, 2024)
  • Weighted Average of Normalized Impact by the Scopus agency: 13.84 (source consulted: FECYT Feb 2024)

Specifically, and according to different indexing agencies, this work has accumulated citations as of 2025-07-02, the following number of citations:

  • WoS: 282
  • Scopus: 220

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-07-02:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 253.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 253 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 31.15.
  • The number of mentions on the social network X (formerly Twitter): 23 (Altmetric).
  • The number of mentions on Wikipedia: 1 (Altmetric).

Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: Australia; Czech Republic; Denmark; France; United Kingdom; United States of America.