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Register a new userBayesian optimization in ab initio nuclear physics
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Added by
Andreas Ekstrom
Publication date
2019
fields
Informatics Engineering
and research's language is
English
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Theoretical models of the strong nuclear interaction contain unknown coupling constants (parameters) that must be determined using a pool of calibration data. In cases where the models are complex, leading to time consuming calculations, it is particularly challenging to systematically search the corresponding parameter domain for the best fit to the data. In this paper, we explore the prospect of applying Bayesian optimization to constrain the coupling constants in chiral effective field theory descriptions of the nuclear interaction. We find that Bayesian optimization performs rather well with low-dimensional parameter domains and foresee that it can be particularly useful for optimization of a smaller set of coupling constants. A specific example could be the determination of leading three-nucleon forces using data from finite nuclei or three-nucleon scattering experiments.
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We propose a new Monte Carlo method called the pinhole trace algorithm for {it ab initio} calculations of the thermodynamics of nuclear systems. For typical simulations of interest, the computational speedup relative to conventional grand-canonical ensemble calculations can be as large as a factor of one thousand. Using a leading-order effective interaction that reproduces the properties of many atomic nuclei and neutron matter to a few percent accuracy, we determine the location of the critical point and the liquid-vapor coexistence line for symmetric nuclear matter with equal numbers of protons and neutrons. We also present the first {it ab initio} study of the density and temperature dependence of nuclear clustering.
Ab initio approaches in nuclear theory, such as the no-core shell model (NCSM), have been developed for approximately solving finite nuclei with realistic strong interactions. The NCSM and other approaches require an extrapolation of the results obtained in a finite basis space to the infinite basis space limit and assessment of the uncertainty of those extrapolations. Each observable requires a separate extrapolation and most observables have no proven extrapolation method. We propose a feed-forward artificial neural network (ANN) method as an extrapolation tool to obtain the ground state energy and the ground state point-proton root-mean-square (rms) radius along with their extrapolation uncertainties. The designed ANNs are sufficient to produce results for these two very different observables in $^6$Li from the ab initio NCSM results in small basis spaces that satisfy the following theoretical physics condition: independence of basis space parameters in the limit of extremely large matrices. Comparisons of the ANN results with other extrapolation methods are also provided.
Structural phenomena in nuclei, from shell structure and clustering to superfluidity and collective rotations and vibrations, reflect emergent degrees of freedom. Ab initio theory describes nuclei directly from a fully microscopic formulation. We can therefore look to ab initio theory as a means of exploring the emergence of effective degrees of freedom in nuclei. For the illustrative case of emergent rotational bands in the Be isotopes, we establish an understanding of the underlying oscillator space and angular momentum (orbital and spin) structure. We consider no-core configuration interaction (NCCI) calculations for 7,9,11Be with the Daejeon16 internucleon interaction. Although shell model or rotational degrees of freedom are not assumed in the ab initio theory, the NCCI results are suggestive of the emergence of effective shell model degrees of freedom (0 hbar-omega and 2 hbar-omega excitations) and LS-scheme rotational degrees of freedom, consistent with an Elliott-Wilsdon SU(3) description. These results provide some basic insight into the connection between emergent effective collective rotational and shell model degrees of freedom in these light nuclei and the underlying ab initio microscopic description.
Background: The nuclear kinetic density is one of many fundamental quantities in density functional theory (DFT) dependent on the nonlocal nuclear density. Often, approximations may be made when computing the density that may result in spurious contributions in other DFT quantities. With the ability to compute the nonlocal nuclear density from ab initio wave functions, it is now possible to estimate effects of such spurious contributions. Purpose: We derive the kinetic density using ab initio nonlocal scalar one-body nuclear densities computed within the no-core shell model (NCSM) approach, utilizing two- and three-nucleon chiral interactions as the sole input. With the ability to compute translationally invariant nonlocal densities, it is possible to directly gauge the impact of the spurious center-of-mass (COM) contributions in DFT quantities such as the kinetic density. Methods: The nonlocal nuclear densities are derived from the NCSM one-body densities calculated in second quantization. We present a review of COM contaminated and translationally invariant nuclear densities. We then derive an analytic expression for the kinetic density using these nonlocal densities, producing an ab initio kinetic density. Results: The ground state nonlocal densities of textsuperscript{4,6,8}He, textsuperscript{12}C, and textsuperscript{16}O are used to compute the kinetic densities of the aforementioned nuclei. The impact of the COM removal technique in the densities is discussed. The results of this work can be extended to other fundamental quantities in DFT. Conclusions: The use of a general nonlocal density allows for the calculation of fundamental quantities taken as input in theories such as DFT. This allows benchmarking of procedures for COM removal in different many-body techniques.
In this work we present the first steps towards benchmarking isospin symmetry breaking in ab initio nuclear theory for calculations of superallowed Fermi $beta$-decay. Using the valence-space in-medium similarity renormalization group, we calculate b and c coefficients of the isobaric multiplet mass equation, starting from two different Hamiltonians constructed from chiral effective field theory. We compare results to experimental measurements for all T=1 isobaric analogue triplets of relevance to superallowed $beta$-decay for masses A=10 to A=74 and find an overall agreement within approximately 250 keV of experimental data for both b and c coefficients. A greater level of accuracy, however, is obtained by a phenomenological Skyrme interaction or a classical charged-sphere estimate. Finally, we show that evolution of the valence-space operator does not meaningfully improve the quality of the coefficients with respect to experimental data, which indicates that higher-order many-body effects are likely not responsible for the observed discrepancies.
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