Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory

We propose an efficient
way to calculate the electronic structure
of large systems by combining a large-scale first-principles density
functional theory code, Conquest, and an efficient interior
eigenproblem solver, the Sakurai–Sugiura method. The electronic
Hamiltonian and charge density of large systems are obtained by Conquest, and the eigenstates of the Hamiltonians are then obtained
by the Sakurai–Sugiura method. Applications to a hydrated DNA
system and adsorbed P2 molecules and Ge hut clusters on
large Si substrates demonstrate the applicability of this combination
on systems with 10,000+ atoms with high accuracy and efficiency.