@inproceedings{e54abd8fe75d443d9b4b498afa85304c,
title = "Large-scale electronic structure calculations of high-Z metals on the BlueGene/L platform",
abstract = "First-principles simulations of high-Z metallic systems using the Qbox code on the BlueGene/L supercomputer demonstrate unprecedented performance and scaling for a quantum simulation code. Specifically designed to take advantage of massively-parallel systems like BlueGene/L, Qbox demonstrates excellent parallel efficiency and peak performance. A sustained peak performance of 207.3 TFlop/s was measured on 65,536 nodes, corresponding to 56.5\% of the theoretical full machine peak using all 128k CPUs.",
keywords = "Ab initio simulations, BlueGene/L, Electronic structure, First-principles molecular dynamics, Parallel computing, Qbox",
author = "Francois Gygi and Draeger, \{Erik W.\} and Martin Schulz and \{De Supinski\}, \{Bronis R.\} and Gunnels, \{John A.\} and Vernon Austel and Sexton, \{James C.\} and Franz Franchetti and Stefan Kral and Ueberhuber, \{Christoph W.\} and Juergen Lorenz",
year = "2006",
doi = "10.1145/1188455.1188502",
language = "English",
isbn = "0769527000",
series = "Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, SC'06",
booktitle = "Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, SC'06",
}