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quant-ph2026
Machine-learned, finite temperature Fermi-operator expansions suitable for GPUs and AI-hardware
Stanislaw Kowalski, Christian F. A. Negre, Anders M. N. Niklasson +2
We present several finite-temperature recursive Fermi-operator expansion schemes based on the second-order spectral projection (SP2) method. Our approach builds on a previous obser…
physics.chem-ph2026
SEDACS: A Scalable Framework for Complex Chemistry Simulations
Cheng-Han Li, Joshua Finkelstein, Maksim Kulichenko +5
Graph-based linear-scaling electronic-structure theory provides a scalable framework for parallel quantum-mechanical molecular dynamics (QMD) simulations by exploiting the nearsigh…