Siesta : recent developments and applications
| Autor: | Rafi Ullah, Georg Huhs, Emanuele Bosoni, Volker Blum, Alberto García, Pablo Ordejón, Emilio Artacho, Andrei Postnikov, Irina V. Lebedeva, Fabiano Corsetti, Richard Korytár, Miguel Pruneda, Ramón Cuadrado, Vladimir Dikan, Roberto Robles, Pablo García-Fernández, Jaime Ferrer, Mads Brandbyge, Javier Junquera, Jorge Cerdá, José M. Soler, Pedro Brandimarte, Nick Rübner Papior, Lin Lin, Victor Yu, Stephan Mohr, Sandra García, Sergio Illera, Peter Koval, Víctor M. García-Suárez, Arsalan Akhtar, Yann Pouillon, Pablo López-Tarifa, Sara G. Mayo, Julian D. Gale, Daniel Sánchez-Portal |
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| Přispěvatelé: | Barcelona Supercomputing Center, Facultad de Ciencias y Tecnologías Químicas de Ciudad Real (UCLM), Institut Català de Nanociència i Nanotecnologia (ICN2), Universitat Autònoma de Barcelona (UAB), Catalan Institute of Nanoscience and Nanotechnology (ICN2), Consejo Superior de Investigaciones Científicas [Madrid] (CSIC)-Barcelona Institute of Science and Technology (BIST), Department of Earth Sciences [Cambridge, UK], University of Cambridge [UK] (CAM), Duke University [Durham], Institut de Ciència de Materials de Barcelona (ICMAB), Consejo Superior de Investigaciones Científicas [Madrid] (CSIC), Donostia International Physics Center (DIPC), University of the Basque Country/Euskal Herriko Unibertsitatea (UPV/EHU), Center for Nanostructured Graphene, Instituto Ciencias del Mar, CICNanoGUNE, University of Oviedo, Nanochemistry Research Institute, Curtin University [Perth], Planning and Transport Research Centre (PATREC)-Planning and Transport Research Centre (PATREC), Universidad de Cantabria [Santander], Universidad de Oviedo [Oviedo], Institut des Biomolécules Max Mousseron [Pôle Chimie Balard] (IBMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Barcelona Supercomputing Center - Centro Nacional de Supercomputacion (BSC - CNS), Department of Applied Mathematics and Institute of Theoretical Computer Science (Charles University), Charles University [Prague] (CU), CIC NanoGUNE BRTA, Shanghai Inst Biol Sci, Inst Plant Physiol & Ecol, Natl Key Lab Plant Mol Genet, Chinese Academy of Sciences [Beijing] (CAS), Ecole Polytechnique Fédérale de Lausanne (EPFL), Universidad Autonoma de Madrid (UAM), University of Basel (Unibas), Laboratoire de Chimie et Physique - Approche Multi-échelle des Milieux Complexes (LCP-A2MC), Université de Lorraine (UL), ICN2 - Institut Catala de Nanociencia i Nanotecnologia (ICN2), Centro Mixto CSIC-UPV/EHU, Donostia International Physics Center - DIPC (SPAIN), University of the Basque Country/Euskal Herriko Unibertsitatea (UPV/EHU)-University of the Basque Country/Euskal Herriko Unibertsitatea (UPV/EHU), Departamento de Ciencias de la Tierra y Fisica de la Materia Condensada, Ministerio de Economía y Competitividad (España), Agencia Estatal de Investigación (España), Ministerio de Ciencia, Innovación y Universidades (España), Generalitat de Catalunya, European Commission, Universidad del País Vasco, Eusko Jaurlaritza, National Science Foundation (US), Universidad de Cantabria, Simune Atomistics |
| Rok vydání: | 2021 |
| Předmět: |
Scheme (programming language)
Interface (Java) Computer science Wannier functions [PHYS.MPHY]Physics [physics]/Mathematical Physics [math-ph] Interoperability FOS: Physical sciences General Physics and Astronomy Molecular dynamics 010402 general chemistry computer.software_genre 01 natural sciences Electronic Structure Software Computational science Informàtica::Aplicacions de la informàtica [Àrees temàtiques de la UPC] Ab initio electronic structure calculations Matrix analytic methods 0103 physical sciences Spin-orbit interactions Plug-in Dinàmica molecular Multiscale methods Charge density Density functional theory (DFT)+U Physical and Theoretical Chemistry SIESTA (computer program) Electronic Structure Library computer.programming_language Ballistic electron transport Condensed Matter - Materials Science Mathematical models 010304 chemical physics SIESTA Electron transport Hybrid density functional calculations Materials Science (cond-mat.mtrl-sci) Models matemàtics Computational Physics (physics.comp-ph) Grid Supercomputer Pseudopotential method PSeudopotential Markup Language 0104 chemical sciences Time dependent density functional theory Workflow Density functional theory High performance computing Physics - Computational Physics computer |
| Zdroj: | Recercat. Dipósit de la Recerca de Catalunya instname The Journal of Chemical Physics Journal of Chemical Physics Journal of Chemical Physics, American Institute of Physics, 2020, 152 (20), pp.204108. ⟨10.1063/5.0005077⟩ Digital.CSIC. Repositorio Institucional del CSIC Recercat: Dipósit de la Recerca de Catalunya Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) J. Chem. Phys. 152, 204108 (2020) UCrea Repositorio Abierto de la Universidad de Cantabria Universidad de Cantabria (UC) UPCommons. Portal del coneixement obert de la UPC Universitat Politècnica de Catalunya (UPC) Scopus RUO: Repositorio Institucional de la Universidad de Oviedo Universidad de Oviedo (UNIOVI) RUO. Repositorio Institucional de la Universidad de Oviedo Dipòsit Digital de Documents de la UAB Universitat Autònoma de Barcelona García, A, Papior, N R, Akhtar, A, Artacho, E, Blum, V, Bosoni, E, Brandimarte, P, Brandbyge, M, Cerdá, J I, Corsetti, F, Cuadrado, R, Dikan, V, Ferrer, J, Gale, J, García-Fernández, P, García-Suárez, V M, García, S, Huhs, G, Illera, S, Korytár, R, Koval, P, Lebedeva, I, Lin, L, López-Tarifa, P, Mayo, S G, Mohr, S, Ordejón, P, Postnikov, A, Pouillon, Y, Pruneda, M, Robles, R, Sánchez-Portal, D, Soler, J M, Ullah, R, Yu, V W & Junquera, J 2020, ' Siesta: Recent developments and applications ', Journal of Chemical Physics, vol. 152, no. 20, 204108 . https://doi.org/10.1063/5.0005077 |
| ISSN: | 2000-1312 0021-9606 1089-7690 |
| Popis: | This article is part of the JCP Special Topic on Electronic Structure Software. 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 realspace 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. Siesta development was historically supported by different Spanish National Plan projects (Project Nos. MEC-DGES-PB95-0202, MCyT-BFM2000-1312, MEC-BFM2003-03372, FIS2006-12117, FIS2009-12721, FIS2012-37549, FIS2015-64886-P, and RTC-2016-5681-7), the latter one together with Simune Atomistics Ltd. We are thankful for financial support from the Spanish Ministry of Science, Innovation and Universities through Grant No. PGC2018-096955-B. We acknowledge the Severo Ochoa Center of Excellence Program [Grant Nos. SEV-2015-0496 (ICMAB) and SEV-2017-0706 (ICN2)], the GenCat (Grant No. 2017SGR1506), and the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). P.G.-F. acknowledges support from Ramón y Cajal (Grant No. RyC-2013-12515). J.I.C. acknowledges Grant No. RTI2018-097895-B-C41. R.C. acknowledges the European Union’s Horizon 2020 Research and Innovation Program under Marie Skłodoswka-Curie Grant Agreement No. 665919. D.S.P, P.K., and P.B. acknowledge Grant No. MAT2016-78293-C6, FET-Open No. 863098, and UPV-EHU Grant No. IT1246-19. V. W. Yu was supported by a MolSSI Fellowship (U.S. NSF Award No. 1547580), and V.B. and V.W.Y. were supported by the ELSI Development by the NSF (Award No. 1450280). |
| Databáze: | OpenAIRE |
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