Multi-scale quantum transport simulations from atomistic levels

Abstract

In this article, we review our recent activities of quantum transport simulations from atomistic levels, especially focusing on the multi-scale viewpoints. First we present the first-principles electron transport calculations based on the density-functional theory (DFT) and the non-equilibrium Green's functional theory (NEGF). Then we present our recent development of an order-N transport calculation method, called as the time-dependent wave-packet diŠusion method (TD-WPD), which is based on the linear-response Kubo formula and is applicable for up to 100 million atomic systems. As an example, we show some results on the transport of CNT.