Version 2.0.0 – SPARC: Simulation Package for Ab-initio Real-space Calculations
arxiv(2023)
摘要
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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