Siesta: Recent developments and applications

Abstract

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 pseudoatomic 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, densityfunctional 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 a) Electronic mail:

An ab initio study of the magnetic properties of strontium hexaferrite

“…In a first stage both the Local Density (LDA) and the Generalized Gradient 36 (GGA) approximations were considered for the exchange-correlation functional, although results will only be presented for the latter since LDA consistently provided larger structural deviations from the experimental SFO lattice parameters, as well as it often led to spurious low-spin states for the Fe ions so that, overall, it may be considered less reliable. Hubbard type corrections were included within the DFT+U formalism following the Dudarev approach 29,37,38 . For the single parameter U different values were considered while its effect on the computed SFO properties is extensively discussed in the Results section.…”

“…For those calculations including spin-orbit coupling (SOC) the fully relativistic pseudopotential (FR-PP) approach 38,39 was used to construct the SOC Hamiltonian. MCAs and orbital magnetic moments on the Fe-ions were calculated self-consistently varying the spin quantizaton axis from the out-of-plane to in-plane direction, θ = 0 • and 90 • , respectively.…”

Toward a two‐dimensional NbS2‐based electrode for lithium–ion batteries

“…All electronic structure calculations were carried out using density functional theory (DFT) [16, 17] implemented in the SIESTA code [18]. Electron–ion interactions were based on norm‐conserved pseudopotentials parameterized by Troullier–Martins pseudopotentials [19].…”

Adsorption and Diffusion of Magnesium on Nitrogen Doped Mo2C Monolayer

“…All the calculations have been carried out by using SIESTA code by the rst-principles [32,33]. Within SIESTA code, the generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof functional (PBE) is widely applied to describe the electron exchange correlation term [34,35].…”