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Title: Hierarchical optimization for neutron scattering problems

Abstract

We present a scalable optimization method for neutron scattering problems that determines confidence regions of simulation parameters in lattice dynamics models used to fit neutron scattering data for crystalline solids. The method uses physics-based hierarchical dimension reduction in both the computational simulation domain and the parameter space. We demonstrate for silicon that after a few iterations the method converges to parameters values (interatomic force-constants) computed with density functional theory simulations.

Authors:
 [1];  [1]; ;  [2]
  1. Computer Science and Mathematics Division, Oak Ridge National Laboratory, One Bethel Valley Road, P.O. Box 2008, MS-6211, Oak Ridge, TN 37831-6211 (United States)
  2. Materials Science and Technology Division, Oak Ridge National Laboratory, One Bethel Valley Road, P.O. Box 2008, MS-6118, Oak Ridge, TN 37831-6118 (United States)
Publication Date:
OSTI Identifier:
22572316
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 315; Other Information: Copyright (c) 2016 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; DENSITY FUNCTIONAL METHOD; DISTRIBUTION; INTERATOMIC FORCES; NEUTRON DIFFRACTION; OPTIMIZATION; SIMULATION; SOLIDS; SPACE; STOCHASTIC PROCESSES

Citation Formats

Bao, Feng, Archibald, Rick, E-mail: archibaldrk@ornl.gov, Bansal, Dipanshu, and Delaire, Olivier. Hierarchical optimization for neutron scattering problems. United States: N. p., 2016. Web. doi:10.1016/J.JCP.2016.03.017.
Bao, Feng, Archibald, Rick, E-mail: archibaldrk@ornl.gov, Bansal, Dipanshu, & Delaire, Olivier. Hierarchical optimization for neutron scattering problems. United States. doi:10.1016/J.JCP.2016.03.017.
Bao, Feng, Archibald, Rick, E-mail: archibaldrk@ornl.gov, Bansal, Dipanshu, and Delaire, Olivier. 2016. "Hierarchical optimization for neutron scattering problems". United States. doi:10.1016/J.JCP.2016.03.017.
@article{osti_22572316,
title = {Hierarchical optimization for neutron scattering problems},
author = {Bao, Feng and Archibald, Rick, E-mail: archibaldrk@ornl.gov and Bansal, Dipanshu and Delaire, Olivier},
abstractNote = {We present a scalable optimization method for neutron scattering problems that determines confidence regions of simulation parameters in lattice dynamics models used to fit neutron scattering data for crystalline solids. The method uses physics-based hierarchical dimension reduction in both the computational simulation domain and the parameter space. We demonstrate for silicon that after a few iterations the method converges to parameters values (interatomic force-constants) computed with density functional theory simulations.},
doi = {10.1016/J.JCP.2016.03.017},
journal = {Journal of Computational Physics},
number = ,
volume = 315,
place = {United States},
year = 2016,
month = 6
}