Quantum Transport Modeling and Simulation for Atomic Scale Two-Dimensional Materials

I will describe some of our efforts to describe the electronic structure of two-dimensional materials (including graphene and the transition metal chalcogenides) using localized atomic orbitals, going from a purely first-principles perspective, where localized orbitals are used as a basis set for Density Functional Theory calculations with favorable scaling (compared to standard plane wave calculations), to simplified Tight-Binding descriptions which take into account important effects such as spin-orbit coupling in the chalcogenides. I will discuss the current limits of first-principles DFT calculations for 2D systems, where very large sizes can be achieved in massively parallel computational platforms. I will also describe efforts to transfer firstprinciples results to highly simplified Tight-Binding hamiltonians which allow realistic simulations of quantum transport properties in graphene systems with micrometer sizes. Acknowledgements: Work funded by Spain's MINECO Grant FIS2012-37549-C05-02. ICN2 acknowledges support of the Spanish MINECO through the Severo Ochoa Centers of Excellence Program under Grant SEV-2013-0295.