eprintid: 1462022
rev_number: 29
eprint_status: archive
userid: 608
dir: disk0/01/46/20/22
datestamp: 2015-02-13 20:13:58
lastmod: 2021-09-20 00:08:52
status_changed: 2015-02-13 20:13:58
type: article
metadata_visibility: show
item_issues_count: 0
creators_name: Arita, M
creators_name: Bowler, DR
creators_name: Miyazaki, T
title: Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms
ispublished: pub
divisions: UCL
divisions: B04
divisions: C06
divisions: F60
note: 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.
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.
date: 2014-12-09
official_url: http://dx.doi.org/10.1021/ct500847y
vfaculties: VMPS
oa_status: green
full_text_type: other
language: eng
primo: open
primo_central: open_green
article_type_text: Journal Article
verified: verified_manual
elements_source: WoS-Lite
elements_id: 1007606
doi: 10.1021/ct500847y
lyricists_name: Bowler, David
lyricists_name: Miyazaki, Tsuyoshi
lyricists_id: DBOWL76
lyricists_id: TMIYA91
full_text_status: public
publication: Journal of Chemical Theory and Computation
volume: 10
number: 12
pagerange: 5419-5425
event_location: United States
issn: 1549-9626
citation:        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 <https://doi.org/10.1021/ct500847y>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/1462022/1/Bowler_1409.6085v2.pdf