activity
20032015
most citedTime-reversible Born-Oppenheimer molecular dynamics

156 citations · 454 across the 18 of their papers we have counts for

collaborators

19 papers

math.NA2015

A N-Body Solver for Free Mesh Interpolation

Matt Challacombe

Factorization of the Gaussian RBF kernel is developed for free-mesh interpolation in the flat, polynomial limit corresponding to Taylor expansion and the Vandermonde basis of geome…

math.NA2015★ 4 cited

A -Body Solver for Square Root Iteration

Matt Challacombe, Terry Haut, Nicolas Bock

We develop the Sparse Approximate Matrix Multiply () -body solver for first order Newton Schulz iteration of the matrix square root and inverse square root. The solve…

math.NA2014

Solvers for Electronic Structure in the Strong Scaling Limit

Nicolas Bock, Matt Challacombe, Laxmikant V. Kalé

We present a hybrid OpenMP/Charm++ framework for solving the Self-Consistent-Field eigenvalue problem with parallelism in the strong scaling regime, , wh…

cs.DS2014★ 5 cited

An N-Body Solution to the Problem of Fock Exchange

Matt Challacombe, Nicolas Bock

We report an N-Body approach to computing the Fock exchange matrix with and without permutational symmetry. The method achieves an O(N lg N) computational complexity through an emb…

math.NA2012

An Optimized Sparse Approximate Matrix Multiply for Matrices with Decay

Nicolas Bock, Matt Challacombe

We present an optimized single-precision implementation of the Sparse Approximate Matrix Multiply (\SpAMM{}) [M. Challacombe and N. Bock, arXiv {\bf 1011.3534} (2010)], a fast algo…

cs.DS2010★ 10 cited

Fast Multiplication of Matrices with Decay

Matt Challacombe, Nicolas Bock

A fast algorithm for the approximate multiplication of matrices with decay is introduced; the Sparse Approximate Matrix Multiply (SpAMM) reduces complexity in the product space, a…