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MakoXC: Rearchitecting DFT Exchange-Correlation with Matrix-Aligned and Knowledge-Organized Sparsity
Density Functional Theory (DFT) is indispensable for materials science and drug discovery, yet the exchange--correlation (XC) evaluation remains a major bottleneck due to its cubic scaling. Although linear-scaling methods exploit electronic nearsightedness to reduce asymptotic complexity, they produ
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