eprintid: 3799
rev_number: 6
eprint_status: archive
userid: 56
dir: disk0/00/00/37/99
datestamp: 2017-09-26 07:57:29
lastmod: 2017-09-26 07:57:29
status_changed: 2017-09-26 07:57:29
type: article
metadata_visibility: show
creators_name: Ojo, Saheed Olalekan
creators_name: Budarapu, Pattabhi R.
creators_name: Paggi, Marco
creators_id: saheed.ojo@imtlucca.it
creators_id: pattabhi.budarapu@imtlucca.it
creators_id: marco.paggi@imtlucca.it
title: A nonlocal adaptive discrete empirical interpolation method combined with modified hp-refinement for order reduction of molecular dynamics systems
ispublished: pub
subjects: Q1
divisions: CSA
full_text_status: none
keywords: Molecular dynamics; Proper orthogonal decomposition; Adaptive discrete empirical interpolation methodhp-refinement; Model order reduction
abstract: Model order reduction is an emerging technique to tackle the computational complexities of molecular
dynamics (MD) simulations. Different strategies are required to adequately obtain the reduced solutions
of different classes of molecular dynamics systems. In this work, a proper orthogonal decomposition
(POD) is combined with the discrete empirical interpolation method (DEIM) to study atomic systems.
Due to the limitations of the DEIM in capturing the nonlocal response of the nonlinear force field of
MD systems, a nonlocal adaptive discrete empirical interpolation method (ADEIM) is proposed.
Furthermore, a modified hp-refinement algorithm is introduced to extend the application of the PODDEIM
approach to order reduction of multi-dimensional MD systems. In the DEIM, the distance between
atoms and hence the reduced internal force vector is estimated based on a local interpolation of the state
variables. The internal forces of a multi-dimensional MD system depend on the distance between the
atoms, represented in space by more than one coordinate. Therefore, the ADEIM approach seeks to obtain
a nonlocal interpolation of the state variables to accurately predict the distance between the interpolated
atoms and hence the reduced force vector. Simulation of MD systems with frequently changing neighbour
atoms leads to change in the system dynamics, which further leads to change of properties of the
snapshots. Therefore, the temporal domain is adaptively subdivided into smaller sub-domains using
the adopted hp-refinement procedure. The reduced system parameters are effectively derived over the
sub-domains. Considering the computational cost, a modified hp-refinement algorithm is developed in
this study, which is further coupled with the POD-ADEIM approach to obtain the reduced-order solution
of the MD systems. The results of the proposed approach demonstrate the efficiency and accuracy of the
reduced solutions.
date: 2017
date_type: published
publication: Computational Materials Science
volume: 140
publisher: Elsevier
pagerange: 189-208
id_number: 10.1016/j.commatsci.2017.08.022
refereed: TRUE
issn: 0927-0256
funders: European Research Council
projects: ERC Starting Grant CA2PVM (GA 306622)
citation:   Ojo, Saheed Olalekan and Budarapu, Pattabhi R. and Paggi, Marco  A nonlocal adaptive discrete empirical interpolation method combined with modified hp-refinement for order reduction of molecular dynamics systems.  Computational Materials Science, 140.  pp. 189-208.  ISSN 0927-0256      (2017)