Hydrogen Atom Moving through Gold
hydrogen atom moving through gold

Livermore scientists Erik Draeger, Xavier Andrade, Abhinav Bhatele, and Alfredo Correa, together with colleagues from the IBM Thomas J. Watson Research Center and the University of Illinois at Urbana–Champaign, have worked with the Qb@ll code to demonstrate a highly scalable, parallel implementation of first-principles electron dynamics coupled with molecular dynamics (MD), a capability that enables first-principles simulation of transport properties, electron diffusion under high currents, and electronic stopping power. The work is demonstrated in simulations such as this of a hydrogen atom moving through gold. This simulation, which used Qb@ll on the Vulcan supercomputer, ran for 12 hours and used 2048 nodes (32768 cores). For more information, see Quantum Dynamics Simulation of Electrons in Materials on High-Performance Computers.

Code: Qb@ll
Machine: Vulcan
Processors: 2048 nodes
Run time: 12 hours
Visualization: Liam Krauss
Lead Researcher: Erik Draeger