Calibration of energy density functionals with deformed nuclei
Abstract
Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or multireference level), the predictive power of the theory depends strongly on how the parameters of the energy functionals have been calibrated with experimental data. Expanded algorithms and computing power have enabled recent optimization protocols to include data in deformed nuclei in order to optimize the coupling constants of the energy functional. The primary motivation of this work is to test the robustness of such protocols with respect to some of the technical and numerical details of the underlying calculations, especially when the calibration explores a large parameter space. To this end, we quantify the effect of these uncertainties on both the optimization and statistical emulation of composite objective functions. We also emphasize that Bayesian calibration can provide better estimates of the theoretical errors used to define objective functions.
- Authors:
-
[1];
[3];
[3];
[2]
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Nuclear Physics (NP); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC)
- OSTI Identifier:
- 1634891
- Alternate Identifier(s):
- OSTI ID: 1635271; OSTI ID: 1657135
- Report Number(s):
- LLNL-JRNL-805357; LA-UR-20-21538
Journal ID: ISSN 0954-3899; 1010365; TRN: US2201315
- Grant/Contract Number:
- AC52-07NA27344; AC02-06CH11357; 89233218CNA000001
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physics. G, Nuclear and Particle Physics
- Additional Journal Information:
- Journal Volume: 47; Journal Issue: 7; Journal ID: ISSN 0954-3899
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 73 NUCLEAR PHYSICS AND RADIATION PHYSICS; Density functional theory; self-consistent calculations; Bayesian calibration; optimized energy density functionals; Skyme functionals; supervised learning; Density function theory
Citation Formats
Schunck, N., O’Neal, J., Grosskopf, M., Lawrence, E., and Wild, S. M. Calibration of energy density functionals with deformed nuclei. United States: N. p., 2020.
Web. doi:10.1088/1361-6471/ab8745.
Schunck, N., O’Neal, J., Grosskopf, M., Lawrence, E., & Wild, S. M. Calibration of energy density functionals with deformed nuclei. United States. https://doi.org/10.1088/1361-6471/ab8745
Schunck, N., O’Neal, J., Grosskopf, M., Lawrence, E., and Wild, S. M. Thu .
"Calibration of energy density functionals with deformed nuclei". United States. https://doi.org/10.1088/1361-6471/ab8745. https://www.osti.gov/servlets/purl/1634891.
@article{osti_1634891,
title = {Calibration of energy density functionals with deformed nuclei},
author = {Schunck, N. and O’Neal, J. and Grosskopf, M. and Lawrence, E. and Wild, S. M.},
abstractNote = {Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or multireference level), the predictive power of the theory depends strongly on how the parameters of the energy functionals have been calibrated with experimental data. Expanded algorithms and computing power have enabled recent optimization protocols to include data in deformed nuclei in order to optimize the coupling constants of the energy functional. The primary motivation of this work is to test the robustness of such protocols with respect to some of the technical and numerical details of the underlying calculations, especially when the calibration explores a large parameter space. To this end, we quantify the effect of these uncertainties on both the optimization and statistical emulation of composite objective functions. We also emphasize that Bayesian calibration can provide better estimates of the theoretical errors used to define objective functions.},
doi = {10.1088/1361-6471/ab8745},
journal = {Journal of Physics. G, Nuclear and Particle Physics},
number = 7,
volume = 47,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}
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Works referencing / citing this record:
A Fast and Calibrated Computer Model Emulator: An Empirical Bayes Approach
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