2020
DOI: 10.48550/arxiv.2006.01270
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SIESTA: recent developments and applications

Alberto García,
Nick Papior,
Arsalan Akhtar
et al.

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 … Show more

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