In this talk, I shall discuss issues concerning computational modeling of quantum transport properties of nanoelectronics from the atomic point of view, within the framework of density functional theory (DFT) combined with the Keldysh non-equilibrium Green’s functions (NEGF). The goal is to make parameter-free predictions of material specific properties of nanoelectronic devices. The successes, problems and challenges of first principles nonequilibrium quantum transport will be discussed. I will present several recent progress we obtained including: (i) the theory and implementation of onequilibrium vertex correction (NVC) [1,2] for disorder configurational average at the nonequilibrium density matrix level, which is critical for analyzing discrete doping and impurity scattering in nano-devices; (ii) the modified Becke-Johnson semi-local exchange potential that reasonably determines band gaps[3,4] for variety of semiconductors; (iii) the implementation of electron-phonon coupling at the nonequilibrium density matrix level for analyzing inelastic tunneling; (iv) linear scaling methods for non-equilibrium quantum transport modeling where the density matrix does not typically have the desired locality property and, (v) several applications including quantum transport properties of the Bi2Se3 three-dimensional topological insulators [5].

[1] Youqi Ke, Ke Xia and Hong Guo, Phys. Rev. Lett. 100, 166805 (2008).
[2] Youqi Ke, Ke Xia and Hong Guo, Phys. Rev. Lett. 106, 156404 (2010).
[3] Fabien Tran and Peter Blaha, Phys. Rev. Lett. 102, 226401 (2009).
[4] Mathieu Cesar, Youqi Ke, Wei Ji, Hong Guo and Zetian Mi, Appl. Phys. Lett. 98, 202107 (2011).
[5] Yonghong Zhao, Yibin Hu, Eric Zhu, Lei Liu and Hong Guo, Nano. Lett. 11, 2088 (2011).