50 citations · 126 across the 9 of their papers we have counts for
10 papers
The Chunks and Tasks Matrix Library 2.0
Emanuel H. Rubensson, Elias Rudberg, Anastasia Kruchinina +1
We present a C++ header-only parallel sparse matrix library, based on sparse quadtree representation of matrices using the Chunks and Tasks programming model. The library implement…
Efficient computation of the density matrix with error control on distributed computer systems
Anastasia Kruchinina, Elias Rudberg, Emanuel H. Rubensson
The recursive polynomial expansion for construction of a density matrix approximation with rigorous error control [J. Chem. Phys. 128, 074106 (2008)] is implemented in the quantum…
Parallelization and scalability analysis of inverse factorization using the Chunks and Tasks programming model
Anton G. Artemov, Elias Rudberg, Emanuel H. Rubensson
We present three methods for distributed memory parallel inverse factorization of block-sparse Hermitian positive definite matrices. The three methods are a recursive variant of th…
Localized inverse factorization
Emanuel H. Rubensson, Anton G. Artemov, Anastasia Kruchinina +1
We propose a localized divide and conquer algorithm for inverse factorization of Hermitian positive definite matrices with localized structure, e.g. exponential…
On-the-fly computation of frontal orbitals in density matrix expansions
Anastasia Kruchinina, Elias Rudberg, Emanuel H. Rubensson
Linear scaling density matrix methods typically do not provide individual eigenvectors and eigenvalues of the Fock/Kohn-Sham matrix, so additional work has to be performed if they…
Parameterless stopping criteria for recursive density matrix expansions
Anastasia Kruchinina, Elias Rudberg, Emanuel H. Rubensson
Parameterless stopping criteria for recursive polynomial expansions to construct the density matrix in electronic structure calculations are proposed. Based on convergence order es…
Canonical density matrix perturbation theory
Anders M. N. Niklasson, Marc J. Cawkwell, Emanuel H. Rubensson +1
Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free energy ensembles in tight-binding, Hartree…
Locality-aware parallel block-sparse matrix-matrix multiplication using the Chunks and Tasks programming model
Emanuel H. Rubensson, Elias Rudberg
We present a method for parallel block-sparse matrix-matrix multiplication on distributed memory clusters. By using a quadtree matrix representation, data locality is exploited wit…
Chunks and Tasks: a programming model for parallelization of dynamic algorithms
Emanuel H. Rubensson, Elias Rudberg
We propose Chunks and Tasks, a parallel programming model built on abstractions for both data and work. The application programmer specifies how data and work can be split into sma…
Difficulties in applying pure Kohn-Sham density functional theory electronic structure methods to protein molecules
Elias Rudberg
Self-consistency based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules w…