Seminar "First-principles device simulations"
Title: "First-principles device simulations"
Speaker: Dr. Marius Buerkle, AIST, Research Center for Computational Design of Advanced Functional Materials (CDFmat)
Combining non-equilibrium green’s functions (NEGF) techniques with density functional theory (DFT) derived electronic structure has proven to be capable of providing an accurate atomistic picture of the charge and heat transport in nano-structured devices. The NEGF approach provides thereby the possibility to describe not only ballistic but also non-linear transport. So far it has been mostly applied to single molecule junctions, while larger devices are mostly treated using a tight-binding approach. Here, we aim to incorporate the NEGF formalism into the framework of order-N electronic structure theory as provided by the O(N) code Conquest. Using Conquest as DFT framework in combination with our NEGF approach allows to compute devices with channel materials containing up to tens of thousands or even hundreds of thousands of atoms.