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.
Sogabe, Krylov Subspace Methods for Linear Systems.(Springer Nature Singapore Pte Ltd, Singapore, 2022)
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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.