Ab initio DFT Calculations for Materials in Nuclear Research

Mayoral, E.; Rey, Alejandro D.; Klapp, Jaime; Gómez, Badhin; Mayoral, María Rosa Palazón

doi:10.1007/978-3-319-57972-6_24

Cited by 1 publication

(1 citation statement)

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“…Although an exhaustive summary of all the recent results obtained with SIESTA is out of the scope of this work, we would like to point the attention of the reader to a sample of recent reviews in various fields in which the program is featured. These cover biological sciences 186 (including interaction between organic and inorganic materials 187,188 ), geology and materials under high-pressure 189 , isotopic fractionation predictions for Martian geochemistry 190 , the engineering of typical core structural materials used in nuclear reactors, 191 or even in astrophysical and atmospheric systems 192 . The reactivity of metallic nanoparticles for catalysis was treated by Viñes, Gomes, and Illas 193 , and the role of SIESTA in the computation of the kinetic and dynamics of catalytic reaction at surfaces (including adsorption and desorption of reactants or products) was explored in Chapter 8 of Ref.…”

Section: E Use Of Siesta In Other Fieldsmentioning

confidence: 99%

Siesta: Recent developments and applications

Garcı́a

Papior

Akhtar

et al. 2020

The Journal of Chemical Physics

322

210

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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:

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