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New developments and applications for SIESTA program

The SIESTA methodology and program, first described in 2002, is a simulation paradigm that has allowed for extensive and precise theoretical research in the properties of materials based on first principle electronic-structure methods. Almost two decades later, a new publication details the improvements made to the paradigm and how this new tools can be applied.

The SIESTA method

The SIESTA program started in 1995, and it has been growing during these 25 years. The first "big" publication, "The SIESTA method for ab initio order-N materials simulation", was published in the Journal of Physics: Condensed Matter in 2002. It was published by several authors, including Alberto García, from the Materials Simulation and Theory group (MST), who at the time was Professor at the Universidad del País Vasco, as well as ICN2 Director and Theory and Simulation Group Leader Pablo Ordejón, who at the time was an ICMAB researcher.

This paper explained how the method and program worked, and it became a key publication in the field of physics and specially in material science, since it opened up new opportunities in many disciplines thanks to its ability to create large systems with some first-principles electronic-structure methods. We already covered how it was the most cited article in ICMAB’s history, and at the time of this publication, it has over 7.700 citations (19% of them in the past two years), making it one of the most cited papers in the field (receiving approximately 1643 times more citations than average).

An update on the method and the code was published in Journal of Physics: Condensed Matteron 2008, enitled "The SIESTA method; developments and applicability".

Improvements and applications

Now, a new paper, published in The Journal of Chemical Physics, details the improvements and enhancements done to the SIESTA method in the latest version. The article is titled “SIESTA: Recent developments and applications”, and is penned by more than 30 scientists from 25 different research centers. In the list we can find once again Alberto García, as first author, as well as Emanuele Bosoni, postoctoral researcher, and Vladimir Dikan, PhD researcher, the three from the Materials Simulation and Theory group (MST). ICN2 researchers, including Pablo Ordejón, are also in the author list. 

Many improvements have been done on the programs’ methodology, that improve upon the original core scheme of SIESTA. This includes 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. 

Besides these changes to the methodology, improvements in the code can also be found. These improvements focus on making SIESTA operate more easily with other codes and utilities, like wannier90, used for second-principles modelling, AiiDA, through the use of a plug-in for workflow automatization, Lua, which allows for the steering of SIESTA runs, and other post-processing utilities. Another important change has been the implementation of open-source licensing for the SIESTA program, which makes it easier to share code and develop around this software.

Finally, the recent publication showcases possible applications of these new methodologies, that can be used for terminal NEGF on germanium surface, for novel topological phases in ferroelectric materials, for the study of low dimensional nanostructures, such as 1D and 2D systems, for various applications in the fields of microbiology, geology, geochemistry, engineering of structural materials, or even in astrophysical and atmospheric systems.

Resources:

The SIESTA method for ab initio order-N materials simulation
José M. Soler, Emilio Artacho, Julian D. Gale, Alberto García, Javier Junquera, Pablo Ordejón and Daniel Sánchez-Portal
Journal of Physics: Condensed Matter, 14, 11, 2002
DOI: 10.1088/0953-8984/14/11/302

The SIESTA method; developments and applicability
Emilio Artacho, E. Anglada, O. Diéguez, J. D. Gale, A. García, J. Junquera, R. M. Martin, P. Ordejón, J. M. Pruneda, D. Sánchez-Portal
Journal of Physics: Condensed Matter, 20, 6, 2008
DOI:10.1088/0953-8984/20/6/064208

Siesta: Recent developments and applications
Alberto García, Nick Papior, Arsalan Akhtar, Emilio Artacho, Volker Blum, Emanuele Bosoni, Pedro Brandimarte, Mads Brandbyge, J. I. Cerdá, Fabiano Corsetti, Ramón Cuadrado, Vladimir Dikan, Jaime Ferrer, Julian Gale, Pablo García-Fernández, V. M. García-Suárez, Sandra García, Georg Huhs, Sergio Illera, Richard Korytár, Peter Koval, Irina Lebedeva, Lin Lin, Pablo López-Tarifa, Sara G. Mayo, Stephan Mohr, Pablo Ordejón, Andrei Postnikov, Yann Pouillon, Miguel Pruneda, Roberto Robles, Daniel Sánchez-Portal, Jose M. Soler, Rafi Ullah, Victor Wen-zhe Yu, and Javier Junquera. 
J. Chem. Phys. 152, 204108, 2020
DOI: 10.1063/5.0005077

Read the ICN2 article: "Enhancements in SIESTA for better electronic-structure simulation"

 Cover image: SIESTA logo

Updated on 3 July 2020

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