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Version 2.0.0 -- SPARC: Simulation Package for Ab-initio Real-space Calculations

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arxiv 2305.07679 v2 pith:2EMG4JUP submitted 2023-05-12 physics.comp-ph cond-mat.mtrl-sci

Version 2.0.0 -- SPARC: Simulation Package for Ab-initio Real-space Calculations

classification physics.comp-ph cond-mat.mtrl-sci
keywords calculationsincreasedreal-spacesparcversionab-initioaccurateadvanced
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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SPARC is an accurate, efficient, and scalable real-space electronic structure code for performing ab initio Kohn-Sham density functional theory calculations. Version 2.0.0 of the software provides increased efficiency, and includes spin-orbit coupling, dispersion interactions, and advanced semilocal as well as hybrid exchange-correlation functionals, where it outperforms state-of-the-art planewave codes by an order of magnitude and more, with increasing advantages as the number of processors is increased. These new features further expand the range of physical applications amenable to first principles investigation.

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