699 citations · 801 across the 4 of their papers we have counts for
4 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…
TTC: A high-performance Compiler for Tensor Transpositions
Paul Springer, Jeff R. Hammond, Paolo Bientinesi
We present TTC, an open-source parallel compiler for multidimensional tensor transpositions. In order to generate high-performance C++ code, TTC explores a number of optimizations,…
MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation
Robert J. Harrison, Gregory Beylkin, Florian A. Bischoff +22
MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for solving integral and differential equations in many dime…
Flow-dependent unfolding and refolding of an RNA by nonequilibrium umbrella sampling
Alex Dickson, Mark Maienschein-Cline, Allison Tovo-Dwyer +2
Nonequilibrium experiments of single biomolecules such as force-induced unfolding reveal details about a few degrees of freedom of a complex system. Molecular dynamics simulations…