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arXiv · 1704.03203

Efficient calculation of electronic structure using O(N) density functional theory

Ayako Nakata·Yasunori Futamura·Tetsuya Sakurai·David R. Bowler·Tsuyoshi Miyazaki
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Abstract

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.

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Ayako Nakata, Yasunori Futamura, Tetsuya Sakurai, David R. Bowler, Tsuyoshi Miyazaki. 2017-04-11. Efficient calculation of electronic structure using O(N) density functional theory. https://arxiv.org/abs/1704.03203

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