DOE OSTI · 3012799
HFBTHO-AD: Differentiation of a nuclear energy density functional code
Abstract
The HFBTHO code implements a nuclear energy density functional solver to model the structure of atomic nuclei. HFBTHO has previously been used to calibrate energy functionals and perform sensitivity analysis by using derivative-free methods. To enable derivative-based optimization and uncertainty quantification approaches, we must compute the derivatives of HFBTHO outputs with respect to the parameters of the energy functional, which are a subset of all input parameters of the code. Here, we use the algorithmic/automatic differentiation (AD) tool Tapenade to differentiate HFBTHO. We compare the derivatives obtained using AD against finite-difference approximation and examine the performance of the derivative computation.
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Hascoët, Laurent [Universite Cote d'Azur, Valbonne (France). INRIA] (ORCID:0000000253610713), Menickelly, Matt [Argonne National Laboratory (ANL), Argonne, IL (United States)] (ORCID:0000000220230837), Narayanan, Sri Hari Krishna [Argonne National Laboratory (ANL), Argonne, IL (United States)] (ORCID:0000000303885943), O’Neal, Jared [Argonne National Laboratory (ANL), Argonne, IL (United States)] (ORCID:0000000326037314), Schunck, Nicolas [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000292036849), Wild, Stefan M. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000260992772). 2025-11-19. HFBTHO-AD: Differentiation of a nuclear energy density functional code. https://doi.org/10.1016/j.cpc.2025.109955
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