97 citations · 208 across the 25 of their papers we have counts for
3 papers · 1 filter
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,…
Correlations in sequences of generalized eigenproblems arising in Density Functional Theory
Edoardo Di Napoli, Stefan Blügel, Paolo Bientinesi
Density Functional Theory (DFT) is one of the most used ab initio theoretical frameworks in materials science. It derives the ground state properties of a multi-atomic ensemble dir…
Matrix Structure Exploitation in Generalized Eigenproblems Arising in Density Functional Theory
Edoardo Di Napoli, Paolo Bientinesi
In this short paper, the authors report a new computational approach in the context of Density Functional Theory (DFT). It is shown how it is possible to speed up the self-consiste…