Accurate tight-binding Hamiltonian matrices from ab initio calculations: Minimal basis sets

Projection of Bloch states obtained from quantum-mechanical calculations onto atomic orbitals is the fastest scheme to construct ab initio tight-binding Hamiltonian matrices. However, the presence of spurious states and unphysical hybridizations of the tight-binding eigenstates has hindered the applicability of this construction. Here we demonstrate that those spurious effects are due to the inclusion of Bloch states with low projectability. The mechanism for the formation of those effects is derived analytically. We present an improved scheme for the removal of the spurious states which results in an efficient scheme for the construction of highly accurate ab initio tight-binding Hamiltonians.

Duke Scholars

Author Stefano Curtarolo Thomas Lord Department of Mechanical Engineering and Materia ...