157 citations · 277 across the 13 of their papers we have counts for
13 papers
Graph-based Quantum Response Theory and Shadow Born-Oppenheimer Molecular Dynamics
Christian F. A. Negre, Michael E. Wall, Anders M. N. Niklasson
Graph-based linear scaling electronic structure theory for quantum-mechanical molecular dynamics simulations is adapted to the most recent shadow potential formulations of extended…
Accelerating X-Ray Tracing for Exascale Systems using Kokkos
Felix Wittwer, Nicholas K. Sauter, Derek Mendez +7
The upcoming exascale computing systems Frontier and Aurora will draw much of their computing power from GPU accelerators. The hardware for these systems will be provided by AMD an…
Enabling particle applications for exascale computing platforms
Susan M Mniszewski, James Belak, Jean-Luc Fattebert +21
The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applic…
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…
Quantum crystallographic charge density of urea
Michael E. Wall
Standard X-ray crystallography methods use free-atom models to calculate mean unit cell charge densities. Real molecules, however, have shared charge that is not captured accuratel…