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cs.DC2026
MakoXC: Rearchitecting DFT Exchange-Correlation with Matrix-Aligned and Knowledge-Organized Sparsity
Haozhi Han, Fusong Ju, Jing Bai +8
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…
cs.DC2026
Unfolding an Atomistic World: Atomistic Simulation of Reactor Pressure Vessel Steel Across Year-and-Meter Scales
Haozhi Han, Ruge Zhang, Haoquan Chen +8
Lifetime prediction of reactor pressure vessel (RPV) steel requires bridging atomistic degradation mechanisms with service-scale spatial and temporal regimes, from Angstroms and pi…