Nakata, A;
Futamura, Y;
Sakurai, T;
Bowler, DR;
Miyazaki, T;
(2017)
Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory.
Journal of Chemical Theory and Computation
, 13
(9)
pp. 4146-4153.
10.1021/acs.jctc.7b00385.
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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.
| Type: | Article |
|---|---|
| Title: | Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.jctc.7b00385 |
| Publisher version: | http://doi.org/10.1021/acs.jctc.7b00385 |
| Language: | English |
| Additional information: | Copyright © 2017 American Chemical Society. This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, Chemistry, Physics, MULTISITE LOCAL ORBITALS, EIGENVALUE PROBLEMS, PROJECTION METHOD, CONQUEST, MATRICES, SYSTEMS, CODE |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/1576559 |
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