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A two-dimensional domain decomposition technique for the simulation of quantum-scale devices. (English) Zbl 1242.65263

Summary: The simulation of realistically sized devices under the non-equilibrium Green’s 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.

MSC:

65N55 Multigrid methods; domain decomposition for boundary value problems involving PDEs
35Q40 PDEs in connection with quantum mechanics
65Y05 Parallel numerical computation
65Y20 Complexity and performance of numerical algorithms

Software:

MUMPS; UMFPACK; SuperLU
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Full Text: DOI

References:

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