3 papers
physics.comp-ph2026
Data-Driven Spectral Prediction for Accelerating Large-Scale Electronic Structure Calculations
Abhiram Badrinarayanan, Davor Davidovic, Edoardo Di Napoli +4
Simulating large molecular systems comprising thousands of atoms requires highly scalable methodologies. While modern Density Functional Theory (DFT) codes exhibit linear scaling,…
cs.DC2024
QR factorization of ill-conditioned tall-and-skinny matrices on distributed-memory systems
Nenad Mijić, Abhiram Kaushik, Davor Davidović
In this paper we present a novel algorithm developed for computing the QR factorisation of extremely ill-conditioned tall-and-skinny matrices on distributed memory systems. The alg…
cs.DC2022
ChASE -- A Distributed Hybrid CPU-GPU Eigensolver for Large-scale Hermitian Eigenvalue Problems
Xinzhe Wu, Davor Davidovic, Sebastian Achilles +1
As modern massively parallel clusters are getting larger with beefier compute nodes, traditional parallel eigensolvers, such as direct solvers, struggle keeping the pace with the h…