Large Scale Quantum Simulations Using Tight-Binding Hamiltonians and Linear Scaling Methods

ABSTRACTWe describe linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations, which are based on an orbital formulation of the electronic problem. In particular, we discuss some open problems which need to be addressed to improve the performances of these methods, and briefly review some applications to carbon and silicon systems, within a Tight-Binding framework.