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Atomistic quantum transport simulation of realistically large devices iscomputationally very demanding. The widely used mode space (MS) approach cansignificantly reduce the numerical cost but good MS basis is usually very hardto obtain for atomistic full-band models. In this work, a robust and parallelalgorithm is developed to optimize the MS basis for atomistic nanowires. Thisenables tight binding non-equilibrium Green's function (NEGF) simulation ofnanowire MOSFET with realistic cross section of $\rm 10nm\times10nm$ using asmall computer cluster. This approach is applied to compare the performance ofInGaAs and Si nanowire nMOSFETs with various channel lengths and crosssections. Simulation results with full-band accuracy indicate that InGaAsnanowire nMOSFETs have no drive current advantage over their Si counterpartsfor cross sections up to about $\rm 10nm\times10nm$.

Robust Mode Space Approach for Atomistic Modeling of Realistically Large Nanowire Transistors