Qi Zhang
I am a dedicated postdoctoral researcher in computational materials science and a fan of the Julia language.
Session
07-25
15:50
10min
Accelerating Fermi Operator Expansion: ML-Inspired Methods
Qi Zhang
We present a machine-learning-inspired approach to expand the Fermi operator, enabling linear-scaling density-matrix calculations for electronic properties with reduced computational cost. Utilizing Julia’s ecosystem, we achieve rapid prototyping, performance optimizations, and GPU acceleration (including tensor cores). Automatic differentiation packages allow us to handle physically meaningful functions more flexibly.
Computational Chemistry and Materials Science Minisymposium
Main Room 2