Million Atom Electronic Structure and Device Calculations on Peta-Scale Computers

Details Million Atom Electronic Structure and Device Calculations on Peta-Scale Computers Million Atom Electronic Structure and Device Calculations on Peta-Scale Computers

2010-03-24

arxiv.org/abs/1003.4570v2

IEEE proceedings of the 13th International Workshop on Computational Electronics, Tsinghua University, Beijing, May 27-29 2009

Physics

Computational Physics

4 pages, 6 figures, IEEE proceedings of the 13th International Workshop on Computational Electronics, Tsinghua University, Bei

Scientific paper

10.1109/IWCE.2009.5091117

Semiconductor devices are scaled down to the level which constituent materials are no longer considered continuous. To account for atomistic randomness, surface effects and quantum mechanical effects, an atomistic modeling approach needs to be pursued. The Nanoelectronic Modeling Tool (NEMO 3-D) has satisfied the requirement by including emprical $sp^{3}s^{*}$ and $sp^{3}d^{5}s^{*}$ tight binding models and considering strain to successfully simulate various semiconductor material systems. Computationally, however, NEMO 3-D needs significant improvements to utilize increasing supply of processors. This paper introduces the new modeling tool, OMEN 3-D, and discusses the major computational improvements, the 3-D domain decomposition and the multi-level parallelism. As a featured application, a full 3-D parallelized Schr\"odinger-Poisson solver and its application to calculate the bandstructure of $\delta$ doped phosphorus(P) layer in silicon is demonstrated. Impurity bands due to the donor ion potentials are computed.

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