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Article Dans Une Revue Journal of Chemical Physics Année : 2020

SIESTA: Recent developments and applications

1 UCLM - Facultad de Ciencias y Tecnologías Químicas de Ciudad Real
2 ICN2 - Institut Català de Nanociència i Nanotecnologia
3 ICN2 - Catalan Institute of Nanoscience and Nanotechnology
4 Department of Earth Sciences [Cambridge, UK]
5 Duke University [Durham]
6 ICMAB - Institut de Ciència de Materials de Barcelona
7 DIPC - Donostia International Physics Center
8 Center for Nanostructured Graphene
9 Instituto Ciencias del Mar
10 CICNanoGUNE
11 University of Oviedo
12 NRI - Nanochemistry Research Institute, Department of Applied Chemistry [Curtin University of Technology]
13 Universidad de Cantabria [Santander]
14 Universidad de Oviedo [Oviedo]
15 IBMM - Institut des Biomolécules Max Mousseron [Pôle Chimie Balard]
16 BSC-CNS - Barcelona Supercomputing Center - Centro Nacional de Supercomputacion
17 Charles University - Department of Applied Mathematics and Institute of Theoretical Computer Science
18 CIC NanoGUNE
19 Shanghai Inst Biol Sci, Inst Plant Physiol & Ecol, Natl Key Lab Plant Mol Genet
20 EPFL - Ecole Polytechnique Fédérale de Lausanne
21 UAM - Universidad Autónoma de Madrid
22 Unibas - Université de Bâle = University of Basel = Basel Universität
23 LCP-A2MC - Laboratoire de Chimie et Physique - Approche Multi-échelle des Milieux Complexes
24 ICN2 - ICN2 - Institut Catala de Nanociencia i Nanotecnologia
25 UPV / EHU - University of the Basque Country = Euskal Herriko Unibertsitatea
26 Donostia International Physics Center - DIPC (SPAIN)
27 Departamento de Ciencias de la Tierra y Fisica de la Materia Condensada
Fabiano Corsetti
  • Fonction : Auteur
Irina Lebedeva
  • Fonction : Auteur
Rafi Ullah
  • Fonction : Auteur

Résumé

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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Dates et versions

hal-02903095 , version 1 (10-06-2021)

Identifiants

Citer

Alberto Garcia, Nick Papior, Arsalan Akhtar, Emilio Artacho, Volker Blum, et al.. SIESTA: Recent developments and applications. Journal of Chemical Physics, 2020, 152 (20), pp.204108. ⟨10.1063/5.0005077⟩. ⟨hal-02903095⟩
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