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Wednesday, 01 July 2020

Enhancements in SIESTA for better electronic-structure simulation

A recent paper in The Journal of Chemical Physics summarises the latest improvements of the SIESTA code, with regards to capabilities, performance, usability and visibility in the electronic structure community. ICN2 Director and Group Leader Pablo Ordejón is among the authors of the work, which also comments on current and future developments. The ICN2 is currently looking for a senior SIESTA developer to keep improving the capabilities of the code.

SIESTA has been key in treating large systems with first principles electronic-structure methods, offering an efficient and flexible simulation paradigm. This approach, first explained in 2002 in a paper that has been cited more than 8000 times, has opened up new research avenues in many disciplines, as its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave methods at a lower computational cost.

In a recent paper for The Journal of Chemical Physics, more than 30 scientists from 25 different affiliations have described the present status of SIESTA, highlighting its strengths and documenting the steps that have recently been taken to improve its capabilities, performance, ease of use, and visibility in the electronic structure community. The work, whose first and last authors are Alberto García (ICMAB) and Javier Junquera (University of Cantabria) respectively, counted with funds from the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). ICN2 Director and Group Leader of the Theory and Simulation Group, Prof. Pablo Ordejón, is also among its authors, together with ICN2 researchers Arsalan Akhtar, Ramón Cuadrado, Sandra García, Sergio Illera and Miguel Pruneda. In fact, the Theory and Simulation Group at ICN2 is currently looking for a senior SIESTA developer to keep on expanding the features and potential of the code.

The article provides an overview of the methodology and the capabilities of SIESTA, which places the code in the wider ecosystem of electronic-structure materials simulation. The authors comment on the improvements of the code, which touch many areas: the implementation of new core electronic structure features (DFT+U, spin-orbit interaction, hybrid functionals), modes of operation (improved time-dependent density functional theory (TD-DFT), density functional perturbation theory (DFPT), and analysis methods and procedures to access new properties. The interoperability of the code has also been enhanced at various levels (sharing of pseudopotentials, a new wannierization interface opening the way to sophisticated post-processing, shared new libraries for electronic structure algorithms, interfaces to multiscale methods, or communication with higher-level tools for analysis, or high-throughput calculations). These advances have put SIESTA in a prominent place in the high-performance electronic-structure simulation scene, a role reinforced by its participation in important international initiatives and by its new open-source licensing model. The review also presents a view of on-going and future developments.


Article reference:

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. Siesta: Recent developments and applications. J. Chem. Phys. 152, 204108 (2020); https://doi.org/10.1063/5.0005077