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

Sunhee Lee, Purdue University - Main Campus
Hoon Ryu, Purdue University - Main Campus
Zhengping Jiang, Purdue University - Main Campus
Gerhard Klimeck, Purdue University - Main Campus

Date of this Version



NSF-funded and Ranger@TACC computational resources were used in this work. This work was supported by NSF, Purdue Research Foundation, and the Army Research Office. Discussions with Mathieu Luisier, Benjamin Haley and Abhijeet Paul are gratefully acknowledged.


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 sp3s∗ and sp3d5s∗ 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 δ doped phosphorus(P) layer in silicon is demonstrated. Impurity bands due to the donor ion potentials are computed.