699 citations · 709 across the 4 of their papers we have counts for
6 papers
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
ELSI -- An Open Infrastructure for Electronic Structure Solvers
Victor Wen-zhe Yu, Carmen Campos, William Dawson +16
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal bas…
A 3D Parallel Algorithm for QR Decomposition
Grey Ballard, James Demmel, Laura Grigori +2
Interprocessor communication often dominates the runtime of large matrix computations. We present a parallel algorithm for computing QR decompositions whose bandwidth cost (communi…
A Left-Looking Selected Inversion Algorithm and Task Parallelism on Shared Memory Systems
Mathias Jacquelin, Lin Lin, Weile Jia +2
Given a sparse matrix , the selected inversion algorithm is an efficient method for computing certain selected elements of . These selected elements correspond to all or…
Enhancing the scalability and load balancing of the parallel selected inversion algorithm via tree-based asynchronous communication
Mathias Jacquelin, Lin Lin, Nathan Wichmann +1
We develop a method for improving the parallel scalability of the recently developed parallel selected inversion algorithm [Jacquelin, Lin and Yang 2014], named PSelInv, on massive…
Multilevel communication optimal LU and QR factorizations for hierarchical platforms
Laura Grigori, Mathias Jacquelin, Amal Khabou
This study focuses on the performance of two classical dense linear algebra algorithms, the LU and the QR factorizations, on multilevel hierarchical platforms. We first introduce a…