56 citations · 202 across the 19 of their papers we have counts for
20 papers
On-Surface Carbon Nitride Growth from Polymerization of 2,5,8-Triazido-s-heptazine
Matthias Krinninger, Nicolas Bock, Sebastian Kaiser +8
Carbon nitrides have recently come into focus for photo- and thermal catalysis, both as support materials for metal nanoparticles as well as photocatalysts themselves. While many a…
Performance Optimizations of Recursive Electronic Structure Solvers targeting Multi-Core Architectures (LA-UR-20-26665)
Adetokunbo A. Adedoyin, Christian F. A. Negre, Jamaludin Mohd-Yusof +6
As we rapidly approach the frontiers of ultra large computing resources, software optimization is becoming of paramount interest to scientific application developers interested in…
Graph-based linear scaling electronic structure theory
Anders M. N. Niklasson, Susan M. Mniszewski, Christian F. A. Negre +8
We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broa…
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…
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…
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…