Data‐Driven Spectral Prediction for Accelerating Large‐Scale Electronic Structure Calculations
ABSTRACT Simulating large molecular systems comprising thousands of atoms requires highly scalable methodologies. While modern Density Functional Theory (DFT) codes exhibit linear scaling, solving the associated large, sparse generalized eigenproblems remains a critical computational bottleneck on exascale architecture...
Abhiram Badrinarayanan, Davor Davidović, Edoardo Di Napoli et al.
· PAMM · 0 citations