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.
@article{arxiv.1704.03203,
title = {Efficient calculation of electronic structure using O(N) density functional theory},
author = {Ayako Nakata and Yasunori Futamura and Tetsuya Sakurai and David R. Bowler and Tsuyoshi Miyazaki},
journal= {arXiv preprint arXiv:1704.03203},
year = {2017}
}