21 citations · 191 across the 67 of their papers we have counts for
5 papers · 1 filter
Performance Benchmarking: Software for the Density Matrix Renormalization Group
Per Sehlstedt, Paolo Bientinesi, Lars Karlsson
The performance of scientific software often determines the scale of problems that can be solved in practice. As multiple implementations of the same algorithm emerge, systematic e…
The Software Landscape for the Density Matrix Renormalization Group
Per Sehlstedt, Jan Brandejs, Paolo Bientinesi +1
The density matrix renormalization group (DMRG) algorithm is a cornerstone computational method for studying quantum many-body systems, renowned for its accuracy and adaptability.…
A Scalable, Linear-Time Dynamic Cutoff Algorithm for Molecular Dynamics
Paul Springer, Ahmed E. Ismail, Paolo Bientinesi
Recent results on supercomputers show that beyond 65K cores, the efficiency of molecular dynamics simulations of interfacial systems decreases significantly. In this paper, we intr…
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…