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| Pàgina inicial > Articles > Articles publicats > Siesta : |
(Institut de Ciència de Materials de Barcelona) (Technical University of Denmark) (Institut Català de Nanociència i Nanotecnologia) (CIC Nanogune BRTA) (Duke University) (Institut de Ciència de Materials de Barcelona) (Donostia International Physics Center) (Technical University of Denmark) (Institut Català de Nanociència i Nanotecnologia) (Universidad de Oviedo) (Institut Català de Nanociència i Nanotecnologia) (Tolosa Hiribidea) (University of California) (Centro de Física de Materiales) (Barcelona Supercomputing Center) (Institut Català de Nanociència i Nanotecnologia) (LCP-A2MC) (Institut Català de Nanociència i Nanotecnologia) (Donostia International Physics Center) (Departamento de Física de la Materia Condensada) (CIC Nanogune BRTA)| Data: | 2020 |
| Resum: | 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. |
| Ajuts: | Ministerio de Ciencia e Innovación PGC2018-096955-B Ministerio de Economía y Competitividad SEV-2015-0496 Ministerio de Economía y Competitividad SEV-2017-0706 Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1506 European Commission 824143 Ministerio de Economía y Competitividad RyC-2013-12515 Ministerio de Economía y Competitividad RTI2018-097895-B-C41 European Commission 665919 Ministerio de Economía y Competitividad MAT2016-78293-C6 |
| Drets: | Tots els drets reservats.  |
| Llengua: | Anglès |
| Document: | Article ; recerca ; Versió acceptada per publicar |
| Publicat a: | Journal of chemical physics, Vol. 152, Issue 20 (May 2020) , art. 204108, ISSN 1089-7690 |
30 p, 6.7 MB |
