Published June 15, 2016
| Version v1
Journal article
Hierarchical optimization for neutron scattering problems
- 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)
Description
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.
Availability note (English)
Available from http://dx.doi.org/10.1016/j.jcp.2016.03.017Additional details
Identifiers
- DOI
- 10.1016/j.jcp.2016.03.017;
- PII
- S0021-9991(16)00169-8;
Publishing Information
- Journal Title
- Journal of Computational Physics
- Journal Volume
- 315
- Journal Page Range
- p. 39-51
- ISSN
- 0021-9991
- CODEN
- JCTPAH
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 48016564
- Subject category
- S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Descriptors DEI
- DENSITY FUNCTIONAL METHOD; DISTRIBUTION; INTERATOMIC FORCES; NEUTRON DIFFRACTION; OPTIMIZATION; SIMULATION; SOLIDS; SPACE; STOCHASTIC PROCESSES
- Descriptors DEC
- CALCULATION METHODS; COHERENT SCATTERING; DIFFRACTION; SCATTERING; VARIATIONAL METHODS
Optional Information
- Copyright
- Copyright (c) 2016 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.