Hierarchical optimization for neutron scattering problems

Bao, Feng; Archibald, Rick; Bansal, Dipanshu; Delaire, Olivier

doi:10.1016/j.jcp.2016.03.017

Title: Hierarchical optimization for neutron scattering problems

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Abstract

In this study, 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:

Bao, Feng ^[1]; Archibald, Rick ^[1]; Bansal, Dipanshu ^[1]; Delaire, Olivier ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Mon Mar 14 00:00:00 EDT 2016

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1326532

Alternate Identifier(s):: OSTI ID: 1325282

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Computational Physics

Additional Journal Information:: Journal Volume: 315; Journal Issue: C; Journal ID: ISSN 0021-9991

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 97 MATHEMATICS AND COMPUTING; 36 MATERIALS SCIENCE; neutron scattering; model reduction; global optimization; stochastic; confidence distribution

Citation Formats


                    Bao, Feng, Archibald, Rick, 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.

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                    Bao, Feng, Archibald, Rick, Bansal, Dipanshu, & Delaire, Olivier. Hierarchical optimization for neutron scattering problems.  United States.  https://doi.org/10.1016/j.jcp.2016.03.017

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                    Bao, Feng, Archibald, Rick, Bansal, Dipanshu, and Delaire, Olivier. Mon .  
"Hierarchical optimization for neutron scattering problems".  United States.  https://doi.org/10.1016/j.jcp.2016.03.017.  https://www.osti.gov/servlets/purl/1326532.

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@article{osti_1326532,

  title        = {Hierarchical optimization for neutron scattering problems},

  author       = {Bao, Feng and Archibald, Rick and Bansal, Dipanshu and Delaire, Olivier},

  abstractNote = {In this study, 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       = C,

  volume       = 315,

  place        = {United States},

  year         = {Mon Mar 14 00:00:00 EDT 2016},

  month        = {Mon Mar 14 00:00:00 EDT 2016}

}

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