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T. Duguet

Publications and source records attributed to T. Duguet.

At least 55 records · Page 3Linked to original sources
arXiv2013

Spurious finite-size instabilities in nuclear energy density functionals

It is known that some well-established parametrizations of the EDF do not always provide converged results for nuclei and a qualitative link between this finding and the appearance of finite-size instabilities of SNM near saturation density when computed within the RPA has been pointed out. We seek for a quantitative and systematic connection between the impossibility to converge self-consistent calculations of nuclei and the occurrence of finite-size instabilities in SNM for the example of scalar-isovector (S=0, T=1) instabilities of the standard Skyrme EDF. We aim to establish a stability criterion based on computationally-friendly RPA calculations of SNM that is independent on the functional form of the EDF and that can be utilized during the adjustment of its coupling constants. Tuning the coupling constant $C^{ρΔρ}_{1}$ of the gradient term that triggers scalar-isovector instabilities of the standard Skyrme EDF, we find that the occurrence of instabilities in finite nuclei depends strongly on the numerical scheme used to solve the self-consistent mean-field equations. The link to instabilities of SNM is made by extracting the lowest density $ρ_{\text{crit}}$ at which a pole appears at zero energy in the RPA response function when employing the critical value of the coupling constant $C^{ρΔρ}_{1}$ extracted in nuclei. Our analysis suggests a two-fold stability criterion to avoid scalar-isovector instabilities: (i) The density $ρ_{\text{min}}$ corresponding to the lowest pole in the RPA response function should be larger than about 1.2 times the saturation density; (ii) one needs to verify that $ρ_{p}(q_{\text{pq}})$ exhibits a distinct global minimum and is not a decreasing function for large transferred momenta.

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arXiv2013

Skyrme functional from a three-body pseudo-potential of second-order in gradients. Formalism for central terms

In one way or the other, all modern parametrizations of the nuclear energy density functional (EDF) do not respect the exchange symmetry associated with Pauli's principle. It has been recently shown that this practice jeopardizes multi-reference (MR) EDF calculations by contaminating the energy with spurious self-interactions that, for example, lead to finite steps or even divergences when plotting it as a function of collective coordinates. As of today, the only viable option to bypass these pathologies is to rely on EDF kernels that enforce Pauli's principle from the outset by strictly and exactly deriving from a genuine, i.e. density-independent, Hamilton operator. We wish to develop the most general Skyrme-like EDF parametrization containing linear, bilinear and trilinear terms in the density matrices with up to two gradients, under the key constraint that it derives strictly from an effective Hamilton operator. The most general three-body Skyrme-like pseudo-potential containing up to two gradient operators is constructed to generate the trilinear part. The present study is limited to central terms. Spin-orbit and tensor will be addressed in a forthcoming paper. (See paper for full abstract)

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arXiv2013

The nuclear energy density functional formalism

The present document focuses on the theoretical foundations of the nuclear energy density functional (EDF) method. As such, it does not aim at reviewing the status of the field, at covering all possible ramifications of the approach or at presenting recent achievements and applications. The objective is to provide a modern account of the nuclear EDF formalism that is at variance with traditional presentations that rely, at one point or another, on a {\it Hamiltonian-based} picture. The latter is not general enough to encompass what the nuclear EDF method represents as of today. Specifically, the traditional Hamiltonian-based picture does not allow one to grasp the difficulties associated with the fact that currently available parametrizations of the energy kernel $E[g',g]$ at play in the method do not derive from a genuine Hamilton operator, would the latter be effective. The method is formulated from the outset through the most general multi-reference, i.e. beyond mean-field, implementation such that the single-reference, i.e. "mean-field", derives as a particular case. As such, a key point of the presentation provided here is to demonstrate that the multi-reference EDF method can indeed be formulated in a {\it mathematically} meaningful fashion even if $E[g',g]$ does {\it not} derive from a genuine Hamilton operator. In particular, the restoration of symmetries can be entirely formulated without making {\it any} reference to a projected state, i.e. within a genuine EDF framework. However, and as is illustrated in the present document, a mathematically meaningful formulation does not guarantee that the formalism is sound from a {\it physical} standpoint. The price at which the latter can be enforced as well in the future is eventually alluded to.

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arXiv2013

Three-nucleon forces in exotic open-shell isotopes

Advances in the self-consistent Green's function approach to finite nuclei are discussed, including the implementation of three-nucleon forces and the extension to the Gorkov formalism. We report results on binding energies in the nitrogen and fluorine isotopic chains, as well as spectral functions of 22O. The application to medium-mass open-shell systems is illustrated by separation energy spectra of two argon isotopes, which are compared to one-neutron removal experiments.

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arXiv2012

Skyrme pseudo-potential-based EDF parametrisation for spuriousity-free MR-EDF calculations

First exploratory steps towards a pseudo-potential-based Skyrme energy density functional for spuriousity-free multi-reference calculations are presented. A qualitatively acceptable fit can be accomplished by adding simple three- and four-body contact terms to the standard central plus spin-orbit two-body terms. To achieve quantitative predictive power, higher-order terms, e.g. velocity-dependent three-body terms, will be required.

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arXiv2012

Toward the Ab-initio Description of Medium Mass Nuclei

As ab-initio calculations of atomic nuclei enter the A=40-100 mass range, a great challenge is how to approach the vast majority of open-shell (degenerate) isotopes. We add realistic three-nucleon interactions to the state of the art many-body Green's function theory of closed-shells, and find that physics of neutron driplines is reproduced with very good quality. Further, we introduce the Gorkov formalism to extend ab-initio theory to semi-magic, fully open-shell, isotopes. Proof-of-principle calculations for Ca-44 and Ni-74 confirm that this approach is indeed feasible. Combining these two advances (open-shells and three-nucleon interactions) requires longer, technical, work but it is otherwise within reach.

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arXiv2012

Ab-initio Gorkov-Green's function calculations of open-shell nuclei

We present results from a new ab-initio method that uses the self-consistent Gorkov Green's function theory to address truly open-shell systems. The formalism has been recently worked out up to second order and is implemented here in nuclei for the first time on the basis of realistic nuclear forces. We find good convergence of the results with respect to the basis size in Ca44 and Ni74 and discuss quantities of experimental interest including ground-state energies, pairing gaps and particle addition/removal spectroscopy. These results demonstrate that the Gorkov method is a valid alternative to multireference approaches for tackling degenerate or near degenerate quantum systems. In particular, it increases the number of mid-mass nuclei accessible in an ab-initio fashion from a few tens to a few hundreds.

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arXiv2012

Ab-initio approach to effective single-particle energies in doubly closed shell nuclei

The present work discusses, from an ab-initio standpoint, the definition, the meaning, and the usefulness of effective single-particle energies (ESPEs) in doubly closed shell nuclei. We perform coupled-cluster calculations to quantify to what extent selected closed-shell nuclei in the oxygen and calcium isotopic chains can effectively be mapped onto an effective independent-particle picture. To do so, we revisit in detail the notion of ESPEs in the context of strongly correlated many-nucleon systems and illustrate the necessity to extract ESPEs through the diagonalization of the centroid {\it matrix}, as originally argued by Baranger. For the purpose of illustration, we analyse the impact of correlations on observable one-nucleon separation energies and non-observable ESPEs in selected closed-shell oxygen and calcium isotopes. We then state and illustrate the non-observability of ESPEs. Similarly to spectroscopic factors, ESPEs can indeed be modified by a redefinition of inaccessible quantities while leaving actual observables unchanged. This leads to the absolute necessity to employ consistent structure and reaction models based on the same nuclear Hamiltonian to extract the shell structure in a meaningful fashion from experimental data.

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arXiv2011

Ab-initio self-consistent Gorkov-Green's function calculations of semi-magic nuclei - I. Formalism at second order with a two-nucleon interaction

An ab-initio calculation scheme for finite nuclei based on self-consistent Green's functions in the Gorkov formalism is developed. It aims at describing properties of doubly-magic and semi-magic nuclei employing state-of-the-art microscopic nuclear interactions and explicitly treating pairing correlations through the breaking of U(1) symmetry associated with particle number conservation. The present paper introduces the formalism, necessary to undertake applications at (self-consistent) second-order using two-nucleon interactions, in a detailed and self-contained fashion. First applications of such a scheme will be reported soon in a forthcoming publication. Future works will extend the present scheme to include three-nucleon interactions and implement more advanced truncation schemes.

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arXiv2010

Regularization of Multi-Reference Energy Density Functional Calculations

We report the first application of a recently proposed regularization procedure for multi-reference energy density functionals, which removes spurious divergent or non-continuous contributions to the binding energy, to a general configuration mixing. As an example, we present a calculation that corresponds to the particle-number and angular momentum projection of axially symmetric time-reversal invariant quasiparticle vacua of different quadrupole deformation for the nucleus O18. The SIII parameterization of the Skyrme energy functional is used.

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arXiv2010

On the breaking and restoration of symmetries within the nuclear energy density functional formalism

We review the notion of symmetry breaking and restoration within the frame of nuclear energy density functional methods. We focus on key differences between wave-function- and energy-functional-based methods. In particular, we point to difficulties encountered within the energy functional framework and discuss new potential constraints on the underlying energy density functional that could make the restoration of broken symmetries better formulated within such a formalism. We refer to Ref.~\cite{duguet10a} for details.

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arXiv2010

Microscopically-based energy density functionals for nuclei using the density matrix expansion: Implementation and pre-optimization

In a recent series of papers, Gebremariam, Bogner, and Duguet derived a microscopically based nuclear energy density functional by applying the Density Matrix Expansion (DME) to the Hartree-Fock energy obtained from chiral effective field theory (EFT) two- and three-nucleon interactions. Due to the structure of the chiral interactions, each coupling in the DME functional is given as the sum of a coupling constant arising from zero-range contact interactions and a coupling function of the density arising from the finite-range pion exchanges. Since the contact contributions have essentially the same structure as those entering empirical Skyrme functionals, a microscopically guided Skyrme phenomenology has been suggested in which the contact terms in the DME functional are released for optimization to finite-density observables to capture short-range correlation energy contributions from beyond Hartree-Fock. The present paper is the first attempt to assess the ability of the newly suggested DME functional, which has a much richer set of density dependencies than traditional Skyrme functionals, to generate sensible and stable results for nuclear applications. The results of the first proof-of-principle calculations are given, and numerous practical issues related to the implementation of the new functional in existing Skyrme codes are discussed. Using a restricted singular value decomposition (SVD) optimization procedure, it is found that the new DME functional gives numerically stable results and exhibits a small but systematic reduction of our test $χ^2$ function compared to standard Skyrme functionals, thus justifying its suitability for future global optimizations and large-scale calculations.

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arXiv2010

An improved density matrix expansion for spin-unsaturated nuclei

A current objective of low-energy nuclear theory is to build non-empirical nuclear energy density functionals (EDFs) from underlying inter-nucleon interactions and many-body perturbation theory (MBPT). The density matrix expansion (DME) of Negele and Vautherin is a convenient method to map highly non-local Hartree-Fock expressions into the form of a quasi-local Skyrme functional with density-dependent couplings. In this work, we assess the accuracy of the DME at reproducing the non-local exchange (Fock) contribution to the energy. In contrast to the scalar part of the density matrix for which the original formulation of Negele and Vautherin is reasonably accurate, we demonstrate the necessity to reformulate the DME for the vector part of the density matrix, which is needed for an accurate description of spin-unsaturated nuclei. Phase-space averaging techniques are shown to yield a significant improvement for the vector part of the density matrix compared to the original formulation of Negele and Vautherin. The key to the improved accuracy is to take into account the anisotropy that characterizes the local-momentum distribution in the surface region of finite Fermi systems. Optimizing separately the DME for the central, tensor and spin-orbit contributions to the Fock energy, one reaches a few-percent accuracy over a representative set of semi-magic nuclei. With such an accuracy at hand, one can envision using the corresponding Skyrme-like energy functional as a microscopically-constrained starting point around which future phenomenological parameterizations can be built and refined.

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arXiv2010

Lowest-order contributions of chiral three-nucleon interactions to pairing properties of nuclear ground states

We perform a systematic study of the odd-even mass staggering generated using a pairing interaction computed at first order in low-momentum interactions. Building on previous work including the (nuclear plus Coulomb) two-nucleon interaction only, we focus here on the first-order contribution from chiral three-nucleon forces. We observe a significant repulsive effect from the three-nucleon interaction. The combined contribution from two- and three-nucleon interactions accounts for approximately 70% of the experimental pairing gaps. This leaves room for higher-order contributions to the pairing kernel and the normal self-energy that need to be computed consistently.

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arXiv2010

Microscopically-constrained Fock energy density functionals from chiral effective field theory. I. Two-nucleon interactions

The density matrix expansion (DME) of Negele and Vautherin is a convenient tool to map finite-range physics associated with vacuum two- and three-nucleon interactions into the form of a Skyme-like energy density functional (EDF) with density-dependent couplings. In this work, we apply the improved formulation of the DME proposed recently in arXiv:0910.4979 by Gebremariam {\it et al.} to the non-local Fock energy obtained from chiral effective field theory (EFT) two-nucleon (NN) interactions at next-to-next-to-leading-order (N$^2$LO). The structure of the chiral interactions is such that each coupling in the DME Fock functional can be decomposed into a cutoff-dependent coupling {\it constant} arising from zero-range contact interactions and a cutoff-independent coupling {\it function} of the density arising from the universal long-range pion exchanges. This motivates a new microscopically-guided Skyrme phenomenology where the density-dependent couplings associated with the underlying pion-exchange interactions are added to standard empirical Skyrme functionals, and the density-independent Skyrme parameters subsequently refit to data. A Mathematica notebook containing the novel density-dependent couplings is provided.

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arXiv2010

Breaking and restoring symmetries within the nuclear energy density functional method

We review the notion of symmetry breaking and restoration within the frame of nuclear energy density functional methods. We focus on key differences between wave-function- and energy-functional-based methods. In particular, we point to difficulties to formulate the restoration of symmetries within the energy functional framework. The problems tackled recently in connection with particle-number restoration serve as a baseline to the present discussion. Reaching out to angular-momentum restoration, we identify an exact mathematical property of the energy density $E^{LM}(\vec{R})$ that could be used to constrain energy density functional kernels. Consequently, we suggest possible routes towards a better formulation of symmetry restorations within energy density functional methods.

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arXiv2009

Symbolic integration of a product of two spherical bessel functions with an additional exponential and polynomial factor

We present a mathematica package that performs the symbolic calculation of integrals of the form \int^{\infty}_0 e^{-x/u} x^n j_ν (x) j_μ (x) dx where $j_ν (x)$ and $j_μ (x)$ denote spherical Bessel functions of integer orders, with $ν\ge 0$ and $μ\ge 0$. With the real parameter $u>0$ and the integer $n$, convergence of the integral requires that $n+ν+μ\ge 0$. The package provides analytical result for the integral in its most simplified form. The novel symbolic method employed enables the calculation of a large number of integrals of the above form in a fraction of the time required for conventional numerical and Mathematica based brute-force methods. We test the accuracy of such analytical expressions by comparing the results with their numerical counterparts.

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