eprintid: 1458767
rev_number: 33
eprint_status: archive
userid: 608
dir: disk0/01/45/87/67
datestamp: 2014-12-20 09:16:04
lastmod: 2021-09-20 00:09:03
status_changed: 2016-02-17 11:40:03
type: article
metadata_visibility: show
item_issues_count: 0
creators_name: Nakata, A
creators_name: Bowler, DR
creators_name: Miyazaki, T
title: Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUEST
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 [insert ACS Articles on Request author-directed link to Published Work, see: http://dx.doi.org/10.1021/ct5004934.
abstract: Multisite local orbitals, which are formed from linear combinations of pseudoatomic orbitals from a target atom and its neighbor atoms, have been introduced in the large-scale density functional theory calculation code CONQUEST. Multisite local orbitals correspond to local molecular orbitals so that the number of required local orbitals can be minimal. The multisite support functions are determined by using the localized filter diagonalization (LFD) method [ Phys. Rev. B 2009 , 80 , 205104 ]. Two new methods, the double cutoff method and the smoothing method, are introduced to the LFD method to improve efficiency and stability. The Hamiltonian and overlap matrices with multisite local orbitals are constructed by efficient sparse-matrix multiplications in CONQUEST. The investigation of the calculated energetic and geometrical properties and band structures of bulk Si, Al, and DNA systems demonstrate the accuracy and the computational efficiency of the present method. The representability of both occupied and unoccupied band structures with the present method has been also confirmed.
date: 2014-11-11
official_url: http://dx.doi.org/10.1021/ct5004934
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: 999888
doi: 10.1021/ct5004934
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: 11
pagerange: 4813-4822
event_location: United States
issn: 1549-9626
citation:        Nakata, A;    Bowler, DR;    Miyazaki, T;      (2014)    Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUEST.                   Journal of Chemical Theory and Computation , 10  (11)   pp. 4813-4822.    10.1021/ct5004934 <https://doi.org/10.1021/ct5004934>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/1458767/1/Bowler_1409.3689v1.pdf