Fast Emulation of Expensive Simulations using Approximate Gaussian Processes [Slides]

Technical Report · Mon Aug 02 04:00:00 EDT 2021

DOI:https://doi.org/10.2172/1811874· OSTI ID:1811874

Stetzler, Steven Grant ^[1]; Grosskopf, Michael John ^[1]

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1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Nuclear Computational Low-Energy Initiative (NUCLEI) collaboration uses Density Functional Theory (DFT) simulations to predict the structure and binding energies of nuclei over a wide range of proton (Z) and neutron (N) numbers. The DFT simulations utilize a particular parameterization of a Skyrme energy density functional called UNEDF1 which depends on 12 free parameters that must be fit to data (M Kortelainen et al 2014). Fitting involves comparing (e.g.) predicted binding energies of nuclei to experimentally measured values. We use only binding energies as observables, but DFT with UNEDF1 will predict structure (shape) observables as well. In this work, assessing the capability of approximate GP emulators to balance emulator accuracy with computational speed to facilitate improved UNEDF1 calibration. Sparse GPs are straightforward to train and accurate. Calibration is not straightforward with MCMC (using MH or HMC/NUTS). We produced reusable software for continuing and building on this work as well as accessing and using Darwin cluster compute resources

• Research Organization: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• DOE Contract Number: 89233218CNA000001
• OSTI ID: 1811874
• Report Number(s): LA-UR-21-27630
• Country of Publication: United States
• Language: English

Related Subjects

97 MATHEMATICS AND COMPUTING