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SIESTA: Recent developments and applications

Alberto Garcia 1 Nick Papior 2 Arsalan Akhtar 3 Emilio Artacho 4 Volker Blum 5 Emanuele Bosoni 6 Pedro Brandimarte 7 Mads Brandbyge 8 J. Cerda 9 Fabiano Corsetti 10 Ramón Cuadrado 3 Vladimir Dikan 6 Jaime Ferrer 11 Julian Gale 12 Pablo García-Fernández 13 V. García-Suárez 14 Sandra Garcia 15 Georg Huhs 16 Sergio Illera 3 Richard Korytár 17 Irina Lebedeva 18 Lin Lin 19 Pablo Lopez-Tarifa 20 Sara Mayo 21 Stephan Mohr 22 Pablo Ordejón 3 A.V. Postnikov 23 Yann Pouillon 13 Miguel Pruneda 24 Roberto Robles 25 Daniel Sánchez-Portal 26 Jose Soler 21 Rafi Ullah 18 Victor Wen-Zhe Yu 5 Javier C Junquera 27 
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.
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Submitted on : Thursday, June 10, 2021 - 5:09:55 PM
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Alberto Garcia, Nick Papior, Arsalan Akhtar, Emilio Artacho, Volker Blum, et al.. SIESTA: Recent developments and applications. Journal of Chemical Physics, American Institute of Physics, 2020, 152 (20), pp.204108. ⟨10.1063/5.0005077⟩. ⟨hal-02903095⟩



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