{"id":1185829,"date":"2026-09-10T09:38:21","date_gmt":"2026-09-10T16:38:21","guid":{"rendered":"https:\/\/cm-edgetun.pages.dev\/en-us\/research\/publication\/makoxc-rearchitecting-dft-exchange-correlation-with-matrix-aligned-and-knowledge-organized-sparsity\/"},"modified":"2026-09-30T14:18:42","modified_gmt":"2026-09-30T21:18:42","slug":"makoxc-rearchitecting-dft-exchange-correlation-with-matrix-aligned-and-knowledge-organized-sparsity","status":"publish","type":"msr-research-item","link":"https:\/\/cm-edgetun.pages.dev\/en-us\/research\/publication\/makoxc-rearchitecting-dft-exchange-correlation-with-matrix-aligned-and-knowledge-organized-sparsity\/","title":{"rendered":"MakoXC: Rearchitecting DFT Exchange-Correlation with Matrix-Aligned and Knowledge-Organized Sparsity"},"content":{"rendered":"\n\n\n<p class=\"wp-block-paragraph\"><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Density Functional Theory (DFT) is indispensable for materials science and drug discovery, yet the exchange&#8211;correlation (XC) evaluation remains a major bottleneck due to its cubic scaling. Although linear-scaling methods exploit electronic nearsightedness to reduce asymptotic complexity, they produce irregular sparse workloads that hide implicit sparsity and prevent efficient use of modern AI accelerators. We present MakoXC, a modular matrix-aligned XC evaluation engine that rearchitects nearsightedness-induced sparsity into regular, accelerator-friendly computations. MakoXC co-designs three key techniques: (1) Matrix-Aligned Cells reorganize nearsightedness-induced interactions into dense, accelerator-aligned data clusters; (2) Sparsity-Guided Activation translates deeper implicit sparsity into numerically correct structured execution for practical linear scaling; and (3) Kernel-Fused Pipeline consolidates fragmented workloads into a unified, compute-intensive execution path that fully unleashes accelerator throughput. Extensive evaluations show that MakoXC achieves average speedups of 67.8<math><mo>\u00d7<\/mo><\/math> speedup over standard XC evaluation and 4.7<math><mo>\u00d7<\/mo><\/math> over state-of-the-art linear-scaling methods. When integrated into a production-grade commercial DFT package, MakoXC scales XC evaluation to ubiquitin (1,231 atoms, def2-SVP) on 64 GPUs, enabling the end-to-end DFT calculation to complete in under five minutes. By restructuring XC evaluation into a unified, structured computation, MakoXC demonstrates how scientific workloads can achieve genuine low complexity while maximizing parallel efficiency on AI accelerators.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Density Functional Theory (DFT) is indispensable for materials science and drug discovery, yet the exchange&#8211;correlation (XC) evaluation remains a major bottleneck due to its cubic scaling. Although linear-scaling methods exploit electronic nearsightedness to reduce asymptotic complexity, they produce irregular sparse workloads that hide implicit sparsity and prevent efficient use of modern AI accelerators. We present [&hellip;]<\/p>\n","protected":false},"featured_media":0,"template":"","meta":{"msr-url-field":"","msr-podcast-episode":"","msrModifiedDate":"","msrModifiedDateEnabled":false,"ep_exclude_from_search":false,"_classifai_error":"","msr-author-ordering":[{"type":"text","value":"Haozhi Han","user_id":0},{"type":"user_nicename","value":"Fusong Ju","user_id":"40738"},{"type":"user_nicename","value":"Jie Bai","user_id":"36101"},{"type":"text","value":"Ruge Zhang","user_id":0},{"type":"text","value":"Xiang Zhao","user_id":0},{"type":"text","value":"Liang Yuan","user_id":0},{"type":"text","value":"Yunquan Zhang","user_id":0},{"type":"user_nicename","value":"Ting Cao","user_id":"37446"},{"type":"user_nicename","value":"Yunxin Liu","user_id":"35069"},{"type":"text","value":"Yifeng Chen","user_id":0},{"type":"text","value":"Kun 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