A first-principles divide-and-conquer approach for electronic structure of large systems and its application to...

We demonstrate an efficient and accurate first-principles method to calculate the electronic structure of a large system using a divide-and-conquer strategy based on localized quasi-atomic minimal basis set orbitals recently developed. Tight-binding Hamiltonian and overlap matrices of a large system can be constructed by extracting the matrix elements for a given pair of atoms from first-principles calculations of smaller systems that represent the local bonding environment of the particular atom pair. The approach is successfully applied to the studies of electronic structure in graphene nanoribbons. This provides a promising way to do the electronic simulation for large systems directly from first principles.