Chromatic superposition states combined with graph coloring and block-Lanczos projection yield a linear-scaling solver for Kohn-Sham density matrices that is over ten times faster than prior purification methods while maintaining high accuracy for systems up to one million water molecules.
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High-performance linear-scaling electronic structure method via chromatic superposition states
Chromatic superposition states combined with graph coloring and block-Lanczos projection yield a linear-scaling solver for Kohn-Sham density matrices that is over ten times faster than prior purification methods while maintaining high accuracy for systems up to one million water molecules.