IBM uses HPC to divine properties of hafnium

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IBM announced today in a press release that they’re using a Blue Gene to understand why hafnium dioxide works so much better than other materials previously considered by the industry:

For this study, the IBM team simulated various material compositions using 50 different models of hafnium silicates, materials that form when silicon and hafnium oxides mix. These models contain up to 600 atoms and approx. 5,000 electrons, representing a realistic system. A single calculation of the dielectric constant was accomplished in only five days of computing time on the two-rack Blue Gene/L supercomputer (4096 processors) installed at the Zurich lab’s site. The complete simulation for all 50 models, approx. 250 days on Blue Gene, would normally take the most powerful laptop PC an astounding 700 years to calculate. This corresponds to a staggering 200 billion billion (2 x 10^20) operations.

If you want to read all the gritty details (you know who you are), here’s a citation:

The Anomalous Behavior of the Dielectric Constant of Hafnium Silicates: a First Principles Study, by C. A. Pignedoli, A. Curioni, and W. Andreoni, published in Physical Review Letters, Volume 98, Number 3, Article 037602 (18 January 2007).