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:

The direction and impact parameter dependence of electronic stopping power, along with its velocity threshold behavior, is investigated in a prototypical small-band-gap semiconductor. We calculate the electronic stopping power of H in Ge, a semiconductor with relatively low packing density, using time-evolving time-dependent density-functional theory. The calculations are carried out in channeling conditions with different impact parameters and in different crystal directions for projectile velocities ranging from 0.05 to 0.6 atomic units. The satisfactory comparison with available experiments supports the results and conclusions beyond experimental reach. The calculated electronic stopping power is found to differ in different crystal directions; however, strong impact parameter dependence is observed only in one of these directions. The distinct velocity threshold observed in experiments is well reproduced, and its nontrivial relation with the band gap follows a perturbation theory argument surprisingly well. This simple model is also successful in explaining why different density functionals give the same threshold even with substantially different band gaps.

Electronic stopping power in the keV/Å range is accurately calculated from first principles for high atomic-number projectiles and the effect of core states is carefully assessed. The energy loss to electrons in self-irradiated nickel is studied using real-time time-dependent density functional theory. Different core states are explicitly included in the simulations to understand their involvement in the dissipation mechanism. The core electrons of the projectile are found to open additional dissipation channels as the projectile velocity increases. Almost all of the energy loss is accounted for, even for high projectile velocities, when core electrons as deep as 2s^{2}2p^{6} are explicitly treated. In addition to their expected excitation at high velocities, a flapping dynamical response of the projectile core electrons is observed at intermediate velocities. The empirical reference data are well reproduced in the projectile velocity range of 1.0-12.0 a.u. (1.5-210 MeV).

The effects of incident energetic particles, and the modification of materials under irradiation, are governed by the mechanisms of energy losses of ions in matter. The complex processes affecting projectiles spanning many orders of magnitude in energy depend on both ion and electron interactions. Developing multi-scale modeling methods that correctly capture the relevant processes is crucial for predicting radiation effects in diverse conditions. In this work, we obtain channeling ion ranges for tungsten, a prototypical heavy ion, by explicitly simulating ion trajectories with a method that takes into account both the nuclear and the electronic stopping power. The electronic stopping power of self-ion irradiated tungsten is obtained from first-principles timedependent density functional theory (TDDFT). Although the TDDFT calculations predict a lower stopping power than SRIM by a factor of three, our result shows very good agreement in a direct comparison with ion range experiments. These results demonstrate the validity of the TDDFT method for determining electronic energy losses of heavy projectiles, and in turn its viability for the study of radiation damage.npj Computational Materials (2019) 5:43 ; https://doi.