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Register a new userAn efficient method to evaluate energy variances for extrapolation methods
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G. Puddu
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The energy variance extrapolation method consists in relating the approximate energies in many-body calculations to the corresponding energy variances and inferring eigenvalues by extrapolating to zero variance. The method needs a fast evaluation of the energy variances. For many-body methods that expand the nuclear wave functions in terms of deformed Slater determinants, the best available method for the evaluation of energy variances scales with the sixth power of the number of single-particle states. We propose a new method which depends on the number of single-particle orbits and the number of particles rather than the number of single-particle states. We discuss as an example the case of ${}^4He$ using the chiral N3LO interaction in a basis consisting up to 184 single-particle states.
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We propose a non-parametric extrapolation method based on constrained Gaussian processes for configuration interaction methods. Our method has many advantages: (i) applicability to small data sets such as results of {it ab initio} methods, (ii) flexibility to incorporate constraints, which are guided by physics, into the extrapolation model, (iii) providing predictions with quantified extrapolation uncertainty, etc. In the present study, we show an application to the extrapolation needed in full configuration interaction method as an example.
Explicit analytic expressions are derived for the effective-range function for the case when the interaction is represented by a sum of the short-range square-well and long-range Coulomb potentials. These expressions are then transformed into forms convenient for extrapolating to the negative-energy region and obtaining the information about bound-state properties. Alternative ways of extrapolation are discussed. Analytic properties of separate terms entering these expressions for the effective-range function and the partial-wave scattering amplitude are investigated.
Starting from the adiabatic time-dependent Hartree-Fock approximation (ATDHF), we propose an efficient method to calculate the Thouless-Valatin moments of inertia for the nuclear system. The method is based on the rapid convergence of the expansion of the inertia matrix. The accuracy of the proposed method is verified in the rotational case by comparing the results with the exact Thouless-Valatin moments of inertia calculated using the self-consistent cranking model. The proposed method is computationally much more efficient than the full ATDHF calculation, yet it retains a high accuracy of the order of 1%.
We discuss a variational calculation for nuclear shell-model calculations and propose a new procedure for the energy-variance extrapolation (EVE) method using a sequence of the approximated wave functions obtained by the variational calculation. The wave functions are described as linear combinations of the parity, angular-momentum projected Slater determinants, the energy of which is minimized by the conjugate gradient method obeying the variational principle. The EVE generally works well using the wave functions, but we found some difficult cases where the EVE gives a poor estimation. We discuss the origin of the poor estimation concerning shape coexistence. We found that the appropriate reordering of the Slater determinants allows us to overcome this difficulty and to reduce the uncertainty of the extrapolation.
The problem of analytic continuation of the scattering data to the negative-energy region to obtain information on asymptotic normalization coefficients (ANCs) of bound states is discussed. It is shown that a recently suggested $Delta$ method [O.L.Ram{i}rez Suarez and J.-M. Sparenberg, Phys. Rev. C {bf 96}, 034601 (2017)] is not strictly correct in the mathematical sense since it is not an analytic continuation of a partial-wave scattering amplitude to the region of negative energies. However, it can be used for practical purposes for sufficiently large charges and masses of colliding particles. Both the $Delta$ method and the standard method of continuing of the effective range function are applied to the $p-^{16}$O system which is of interest for nuclear astrophysics. The ANCs for the ground $5/2^+$ and excited $1/2^+$ states of $^{17}$F are determined.
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