SIESTA: recent developments and applications

• Main Authors: García, Alberto, Papior, Nick, Akhtar, Arsalan, Artacho, Emilio, Blum, Volker, Bosoni, Emanuele, Brandimarte, Pedro, Brandbyge, Mads, Cerdá, J. I, Corsetti, Fabiano, Cuadrado, Ramón, Dikan, Vladimir, Ferrer, Jaime, Gale, Julian, García-Fernández, Pablo, García-Suárez, V. M, García, Sandra, Huhs, Georg, Illera, Sergio, Korytár, Richard, Koval, Peter, Lebedeva, Irina, Lin, Lin, López-Tarifa, Pablo, Mayo, Sara G, Mohr, Stephan, Ordejón, Pablo, Postnikov, Andrei, Pouillon, Yann, Pruneda, Miguel, Robles, Roberto, Sánchez-Portal, Daniel, Soler, Jose M, Ullah, Rafi, Yu, Victor Wen-zhe, Junquera, Javier
• Format: Journal Article
• Language: English
• Published: 01-06-2020
• Subjects: Physics - Computational Physics; Physics - Materials Science
• DOI: 10.48550/arxiv.2006.01270

J. Chem. Phys. 152, 204108 (2020) A review of the present status, recent enhancements, and applicability of the
SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's
flexibility, efficiency and free distribution has 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, 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 modelling it can be used
for, an AiiDA plugin for workflow automatization, interface to Lua for steering
SIESTA runs, and various postprocessing 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, in particular the PSML definition and library for
transferable pseudopotentials, and the interface to the ELSI 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.