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Arita M, Bowler DR, Miyazaki T. Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms. J Chem Theory Comput. 2014;10(12):5419-25doi: 10.1021/ct500847y.
Arita, M., Bowler, D. R., & Miyazaki, T. (2014). Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms. Journal of chemical theory and computation, 10(12), 5419-25. https://doi.org/10.1021/ct500847y
Arita, Michiaki, et al. "Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms." Journal of chemical theory and computation vol. 10,12 (2014): 5419-25. doi: https://doi.org/10.1021/ct500847y
Arita M, Bowler DR, Miyazaki T. Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms. J Chem Theory Comput. 2014 Dec 09;10(12):5419-25. doi: 10.1021/ct500847y. Epub 2014 Nov 21. PMID: 26583225.
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J Chem Theory Comput. 2014 Dec 09;10(12):5419-25. doi: 10.1021/ct500847y. Epub 2014 Nov 21.

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

Journal of chemical theory and computation

Michiaki Arita, David R Bowler, Tsuyoshi Miyazaki

Affiliations

  1. Faculty of Science and Technology, Tokyo University of Science , 2641 Yamasaki, Noda, Chiba 278-8510, Japan.
  2. Computational Materials Science Unit (CMSU), National Institute for Materials Science (NIMS) , 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan.
  3. Department of Physics and Astronomy, University College London (UCL) , Gower Street, London WC1E 6BT, U.K.
  4. London Centre for Nanotechnology (LCN), University College London (UCL) , 17-19 Gordon Street, London WC1H 0AH, U.K.
  5. International Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS) , 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan.

PMID: 26583225 DOI: 10.1021/ct500847y

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.

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