A Two-Dimensional Domain Decomposition Technique for the Simulation of Quantum-Scale Devices

Stephen Cauley, Athinoula A. Martinos Center for Biomedical Imaging, Massachusetts General Hospital
Venkataramanan Balakrishnan, Purdue University - Main Campus
Gerhard Klimeck, Purdue University - Main Campus
Cheng-Kok Koh, Purdue University - Main Campus

Date of this Version



Journal of Computational Physics Volume 231, Issue 4, 20 February 2012, Pages 1293–1313


Journal of Computational Physics 231 (2012) 1293-1313


The simulation of realistically sized devices under the Non-Equilibrium Greens Function (NEGF) formalism typically requires prohibitive amounts of memory and computation time. In order to meet the rising computational challenges associated with quantum-scale device simulation we offer a 2-D domain decomposition technique. This technique is applicable to a large class of atomistic and spatial simulation problems. Considering a decomposition along both the cross section and length of the device, the framework presented in this work ensures efficient distribution of both memory and computation based upon the underlying device structure. As an illustration we stably generate the density of states and transmission, under the NEGF formalism, for the atomistic-based simulation of square 5 nm cross section silicon nanowires consisting of over one million atomic orbitals.


Nanoscience and Nanotechnology