Large-scale real-space density-functional calculations: Moire-induced electron localization in graphene

We show that our real-space finite-difference scheme allows us to perform density-functional calculations for nanometer-scale targets containing more than 100 000 atoms. This real-space scheme is applied to twisted bilayer graphene, clarifying that Moire pattern induced in the slightly twisted bilayer graphene drastically modifies the atomic and electronic structures. (C) 2015 AIP Publishing LLC.