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Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms

Arita, M; Bowler, DR; Miyazaki, T; (2014) Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms. Journal of Chemical Theory and Computation , 10 (12) pp. 5419-5425. 10.1021/ct500847y. Green open access

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Abstract

The recent progress of linear-scaling or O(N) methods in density functional theory (DFT) is remarkable. Given this, we might expect that first-principles molecular dynamics (FPMD) simulations based on DFT could treat more realistic and complex systems using the O(N) technique. However, very few examples of O(N) FPMD simulations exist to date, and information on the accuracy and reliability of the simulations is very limited. In this paper, we show that efficient and robust O(N) FPMD simulations are now possible by the combination of the extended Lagrangian Born-Oppenheimer molecular dynamics method, which was recently proposed by Niklasson ( Phys. Rev. Lett. 2008 , 100 , 123004 ), and the density matrix method as an O(N) technique. Using our linear-scaling DFT code Conquest, we investigate the reliable calculation conditions for accurate O(N) FPMD and demonstrate that we are now able to do practical, reliable self-consistent FPMD simulations of a very large system containing 32768 atoms.

Type: Article
Title: Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/ct500847y
Publisher version: http://dx.doi.org/10.1021/ct500847y
Language: English
Additional information: This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in the Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review. To access the final edited and published work see: http://dx.doi.org/10.1021/ct500847y.
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.ucl.ac.uk/id/eprint/1462022
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