Coordinate Space Representation Research Articles

Coordinate-space calculation of the window observable for the hadronic vacuum polarization contribution to (g−2)μ

The `intermediate window quantity' of the hadronic vacuum polarization contribution to the anomalous magnetic moment of the muon allows for a high-precision comparison between the data-driven approach and lattice QCD. The existing lattice results, which presently show good consistency among each other, are in strong tension with the data-driven determination. In order to check for a potentially common source of systematic error of the lattice calculations, which are all based on the time-momentum representation (TMR), we perform a calculation using a Lorentz-covariant coordinate-space (CCS) representation. We present results for the isovector and the connected strange-quark contributions to the intermediate window quantity at a reference point in the $(m_\pi,m_K)$ plane, in the continuum and infinite-volume limit, based on four different lattice spacings. Our results are in good agreement with those of the recent TMR-based Mainz-CLS publication.

Fermi operator expansion method for nuclei and inhomogeneous matter with a nuclear energy density functional

The nuclear energy density functional method at finite temperature is a useful tool for studies of nuclear structure at high excitation, and also for researches of nuclear matter involved in explosive stellar phenomena and neutron stars. However, its unrestricted calculation requires large computational costs for the three-dimensional coordinate-space solvers, especially for the Hamiltonian matrix diagonalization and (or) the Gram-Schmidt orthonormalization of the single-particle wave functions. We test numerical performance of the Fermi operator expansion method, that requires neither the diagonalization nor the Gram-Schmidt orthonormalization, for finite nuclei and inhomogeneous nuclear matter. The method is applied to isolated finite N=Z nuclei and to non-uniform symmetric nuclear matter at finite temperature, which turns out be very effective with the three-dimensional coordinate-space representation, especially at high temperature. The Fermi operator expansion method is a useful tool for studies of various nuclear phases at finite temperature with the energy density functional calculations. The method is suitable for massively parallel computing with distributed memory. Furthermore, when the space size is large, the calculation may benefit from its order-N scaling property.

Three-dimensional Skyrme Hartree-Fock-Bogoliubov solver in coordinate-space representation

The coordinate-space representation of the Hartree-Fock-Bogoliubov theory is the method of choice to study weakly bound nuclei whose properties are affected by the quasiparticle continuum space. To describe such systems, we developed a three-dimensional Skyrme-Hartree-Fock-Bogoliubov solver HFBFFT based on the existing, highly optimized and parallelized Skyrme-Hartree-Fock code Sky3D. The code does not impose any self-consistent spatial symmetries such as mirror inversions or parity. The underlying equations are solved in HFBFFT directly in the canonical basis using the fast Fourier transform. To remedy the problems with pairing collapse, we implemented the soft energy cutoff and pairing annealing. The convergence of HFB solutions was improved by a sub-iteration method. The Hermiticity violation of differential operators brought by Fourier-transform-based differentiation has also been solved. The accuracy and performance of HFBFFT were tested by benchmarking it against other HFB codes, both spherical and deformed, for a set of nuclei, both well-bound and weakly-bound.

Skyrme-Hartree-Fock-Bogoliubov mass models on a 3D mesh: effect of triaxial shape

The modeling of nuclear reactions and radioactive decays in astrophysical or earth-based conditions requires detailed knowledge of the masses of essentially all nuclei. Microscopic mass models based on nuclear energy density functionals (EDFs) can be descriptive and used to provide this information. The concept of intrinsic symmetry breaking is central to the predictive power of EDF approaches, yet is generally not exploited to the utmost by mass models because of the computational demands of adjusting up to about two dozen parameters to thousands of nuclear masses. We report on a first step to bridge the gap between what is presently feasible for studies of individual nuclei and large-scale models: we present a new Skyrme-EDF-based model that was adjusted using a three-dimensional coordinate-space representation, for the first time allowing for both axial and triaxial deformations during the adjustment process. To compensate for the substantial increase in computational cost brought by the latter, we have employed a committee of multilayer neural networks to model the objective function in parameter space and guide us towards the overall best fit. The resulting mass model BSkG1 is computed with the EDF model independently of the neural network. It yields a root mean square (rms) deviation on the 2457 known masses of 741 keV and an rms deviation on the 884 measured charge radii of 0.024 fm.

Skyrme pseudopotentials at next-to-next-to-leading order: Construction of local densities and first symmetry-breaking calculations

There is an ongoing quest to improve on the spectroscopic quality of nuclear energy density functionals (EDFs) of the Skyrme type through extensions of its traditional form. One direction for such activities is the inclusion of terms of higher order in gradients in the EDF. We report on exploratory symmetry-breaking calculations performed for an extension of the Skyrme EDF that includes central terms with four gradients at next-to-next-to-leading order (N2LO) and for which the high-quality parametrization SN2LO1 has been constructed recently [P. Becker et al, Phys. Rev. C 96, 044330 (2017)]. Up to now, the investigation of such functionals with higher-order terms was limited to infinite matter and spherically symmetric configurations of singly- and doubly-magic nuclei. We address here nuclei and phenomena that require us to consider axial and non-axial deformation, both for reflection-symmetric and also reflection-asymmetric shapes, as well as the breaking of time-reversal invariance. Achieving these calculations demanded a number of formal developments. These all resulted from the formulation of the N2LO EDF requiring the introduction of new local densities with additional gradients that are not present in the EDF at NLO. Their choice is not unique, but can differ in the way the gradients are coupled. While designing a numerical implementation of N2LO EDFs in Cartesian 3d coordinate-space representation, we have developed a novel definition and a new unifying notation for normal and pair densities that contain gradients at arbitrary order. The resulting scheme resolves several issues with some of the choices that have been made for local densities in the past, in particular when breaking time-reversal symmetry. Guided by general practical considerations, we propose an alternative form of the N2LO contribution to the Skyrme EDF that is built from a different set of densities.

Coordinate space representation for renormalization of quantum electrodynamics

$ $In this paper we present a systematic treatment for fundamental renormalization of quantum electrodynamics in real space. Although the standard renormalization is an old school problem in this case, it has not yet been completely done in position space. The most important difference with well-known differential renormalization is that we do the whole procedure in coordinate space without need to transformation to momentum space. Specially, we directly derive the conterterms in real space. This problem becomes important when the translational symmetry of the system breaks somehow explicitly (for example by nontrivial boundary condition (BC) on the fields). In this case, one is not able to move to momentum space by a simple Fourier transformation. Therefore, in the context of renormalized perturbation theory, by imposing the renormalization conditions, counterterms in coordinate space will depend directly on the fields BCs (or background topology). Trivial BC or trivial background lead to the usual standard conterterms. If the counterterms modify then the quantum corrections of any physical quantity are different from those in free space where we have the translational invariance. We also show that, up to order $\alpha$, our counterterms are reduced to usual standard terms derived in free space.

Boundary conformal field theory at the extraordinary transition: The layer susceptibility to O(\u03b5)

We present an analytic calculation of the layer (parallel) susceptibility at the extraordinary transition in a semi-infinite system with a flat boundary. Using the method of integral transforms put forward by McAvity and Osborn [Nucl. Phys. B455 (1995) 522] in the boundary CFT, we derive the coordinate-space representation of the mean-field propagator at the transition point. The simple algebraic structure of this function provides a practical possibility of higher-order calculations. Thus we calculate the explicit expression for the layer susceptibility at the extraordinary transition in the one-loop approximation. Our result is correct up to order O(ε) of the ε = 4 − d expansion and holds for arbitrary width of the layer and its position in the half-space. We discuss the general structure of our result and consider the limiting cases related to the boundary operator expansion and (bulk) operator product expansion. We compare our findings with previously known results and less complicated formulas in the case of the ordinary transition. We believe that analytic results for layer susceptibilities could be a good starting point for efficient calculations of two-point correlation functions. This possibility would be of great importance given the recent breakthrough in bulk and boundary conformal field theories in general dimensions.

Coordinate-space representation of a charged scalar particle propagator in a constant magnetic field expanded as a sum over the Landau levels

A coordinate-space representation for a charged scalar particle propagator in a constant magnetic field was obtained as a series over the Landau levels. Using the recently developed modified Fock–Schwinger method, an intermediate expression was constructed and symmetrized, thus, allowing for factorization of the series terms into two factors. The first one, a sum of Bessel functions, depends on time and z-coordinate, where the z-axis is chosen to be a direction of the magnetic field, and has a structure similar to the propagator of a free field. The second one, a product of a Laguerre polynomial and a damping exponential, depends on x, y-coordinates, which form a plane perpendicular to the direction of the magnetic field, and ensures the localized propagation in the x, y-plane.

Signature-dependent triaxiality for shape evolution from superdeformation in rapidly rotating 40Ca and 41Ca

Abstract We investigate the possible occurrence of highly elongated shapes near the yrast line in $^{40}$Ca and $^{41}$Ca at high spins on the basis of the nuclear energy-density functional method. Both the superdeformed (SD) yrast configuration and the yrare configurations on top of the SD band are described by solving the cranked Skyme–Kohn–Sham equation in the three-dimensional coordinate space representation. It is suggested that some of the excited SD bands undergo band crossings and develop to hyperdeformation (HD) beyond $J \simeq 25 \hbar$ in $^{40}$Ca. We find that the change of triaxiality in response to rotation plays a decisive role in the shape evolution towards HD, and that this is governed by the signature quantum number of the last occupied orbital at low spins. This mechanism can be verified in an experimental observation of the positive-parity SD yrast signature-partner bands in $^{41}$Ca, one of which ($\alpha=+1/2$) undergoes crossings with the HD band, while the other ($\alpha=-1/2$) shows smooth evolution from collective rotation at low spins to non-collective rotation with an oblate shape at termination.

Coordinate-space solver for finite-temperature Hartree-Fock-Bogoliubov calculations using the shifted Krylov method

In order to study structure of proto-neutron stars and those in subsequent cooling stages, it is of great interest to calculate inhomogeneous hot and cold nuclear matter in a variety of phases. The finite-temperature Hartree-Fock-Bogoliubov (FT-HFB) theory is a primary choice for this purpose, however, its numerical calculation for superfluid (superconducting) many-fermion systems in three dimensions requires enormous computational costs. To study a variety of phases in the crust of hot and cold neutron stars, we propose an efficient method to perform the FT-HFB calculation with the three-dimensional (3D) coordinate-space representation. Recently, an efficient method based on the contour integral of Green's function with the shifted conjugate-orthogonal conjugate-gradient method has been proposed [Phys. Rev. C 95, 044302 (2017)]. We extend the method to the finite temperature, using the shifted conjugate-orthogonal conjugate-residual method. We benchmark the 3D coordinate-space solver of the FT-HFB calculation for hot isolated nuclei and fcc phase in the inner crust of neutron stars at finite temperature. The computational performance of the present method is demonstrated. Different critical temperatures of the quadrupole and the octupole deformations are confirmed for $^{146}$Ba. The robustness of the shape coexistence feature in $^{184}$Hg is examined. For the neutron-star crust, the deformed neutron-rich Se nuclei embedded in the sea of superfluid low-density neutrons appear in the fcc phase at the nucleon density of 0.045 fm$^{-3}$ and the temperature of $k_B T=200$ keV. The efficiency of the developed solver is demonstrated for nuclei and inhomogeneous nuclear matter at finite temperature. It may provide a standard tool for nuclear physics, especially for the structure of the hot and cold neutron-star matters.

Iterative approaches to the self-consistent nuclear energy density functional problem

Large-scale applications of energy density functional (EDF) methods depend on fast and reliable algorithms to solve the associated non-linear self-consistency problem. When dealing with large single-particle variational spaces, existing solvers can become very slow, and their performance dependent on manual fine-tuning of numerical parameters. In addition, convergence can sensitively depend on particularities of the EDF's parametrisation under consideration. Using the widely-used Skyrme EDF as an example, we investigate the impact of the parametrisation of the EDF, both in terms of the operator structures present and the size of coupling constants, on the convergence of numerical solvers. We focus on two aspects of the self-consistency cycle, which are the diagonalisation of a fixed single-particle Hamiltonian on one hand and the evolution of the mean-field densities and potentials on the other. Throughout the article we use a coordinate-space representation, for which the behaviour of algorithms can be straightforwardly analysed. We propose two algorithmic improvements that are easily implementable in existing solvers, heavy-ball dynamics and potential preconditioning. We demonstrate that these methods can be made virtually parameter-free, requiring no manual fine-tuning to achieve near-optimal performance except for isolated cases. The combination of both methods decreases substantially the CPU time required to obtain converged results. The improvements are illustrated for the MOCCa code that solves the self-consistent HFB problem in a 3d coordinate space representation for parametrisations of the standard Skyrme EDF at next-to-leading order in gradients and its extension to next-to-next-to-leading order.

Revisiting spin-dependent forces mediated by new bosons: Potentials in the coordinate-space representation for macroscopic- and atomic-scale experiments

The exchange of spin-0 or spin-1 bosons between fermions or spin-polarised macroscopic objects gives rise to various spin-dependent potentials. We derive the coordinate-space non-relativistic potentials induced by the exchange of such bosons, including contact terms that can play an important role in atomic-scale phenomena, and correct for errors and omissions in the literature. We summarise the properties of the potentials and their relevance for various types of experiments. These potentials underpin the interpretation of experiments that search for new bosons, including spectroscopy, torsion-pendulum measurements, magnetometry, parity nonconservation and electric dipole moment experiments.

Towards Symmetry-unrestricted Skyrme--HFB in Coordinate-space Representation: The Example of Rotational Bands of the Octupole-deformed Nucleus $^{222}$Th

We report on cranked Skyrme-HFB calculations of rotational bands of the octupole-deformed nucleus $^{222}$Th. A sudden change in configuration is observed, with the shape of the yrast state jumping from large octupole deformation at low spin to small octupole deformation at high spin.

Properties of Phase Space Wavefunctions and Eigenvalue Equation of Momentum Dispersion Operator

This paper is a continuation of our previous works about coordinate, momentum, dispersion operators and phase space representation of quantum mechanics. It concerns a study on the properties of wavefunctions in the phase space representation and the momentum dispersion operator, its representations and eigenvalue equation. After the recall of some results from our previous papers, we give most of the main properties of the phase space wavefunctions and consider some examples of them. Then we establish the eigenvalue equation for the differential operator corresponding to the momentum dispersion operator in the phase space representation. It is shown in particular that any phase space wavefunction is solution of this equation.

Time-dependent density functional theory with twist-averaged boundary conditions

Time-dependent density functional theory is widely used to describe excitations of many-fermion systems. In its many applications, 3D coordinate-space representation is used, and infinite-domain calculations are limited to a finite volume represented by a box. For finite quantum systems (atoms, molecules, nuclei), the commonly used periodic or reflecting boundary conditions introduce spurious quantization of the continuum states and artificial reflections from boundary; hence, an incorrect treatment of evaporated particles. These artifacts can be practically cured by introducing absorbing boundary conditions (ABC) through an absorbing potential in a certain boundary region sufficiently far from the described system. But also the calculations of infinite matter (crystal electrons, quantum fluids, neutron star crust) suffer artifacts from a finite computational box. In this regime, twist- averaged boundary conditions (TABC) have been used successfully to diminish the finite-volume effects. In this work, we extend TABC to time-dependent framework and apply it to resolve the box artifacts for finite quantum systems using as test case small- and large-amplitude nuclear vibrations. We demonstrate that by using such a method, one can reduce finite volume effects drastically without adding any additional parameters. While they are almost equivalent in the linear regime, TABC and ABC differ in the nonlinear regime in their treatment of evaporated particles.

Nucleon-nucleon potentials in phase-space representation

A phase-space representation of nuclear interactions, which depends on the distance $\stackrel{P\vec}{r}$ and relative momentum $\stackrel{P\vec}{p}$ of the nucleons, is presented. A method is developed that permits us to extract the interaction $V(\stackrel{P\vec}{r},\stackrel{P\vec}{p})$ from antisymmetrized matrix elements given in a spherical basis with angular momentum quantum numbers, either in momentum- or coordinate-space representation. This representation visualizes in an intuitive way the nonlocal behavior introduced by cutoffs in momentum space or renormalization procedures that are used to adapt the interaction to low-momentum many-body Hilbert spaces, as done in the unitary correlation operator method (UCOM) or with the similarity renormalization group (SRG). It allows us to develop intuition about the various interactions and illustrates how the softened interactions reduce the short-range repulsion in favor of nonlocality or momentum dependence while keeping the scattering phase shifts invariant. It also reveals that these effective interactions can have undesired complicated momentum dependencies at momenta around and above the Fermi momentum. Properties, similarities, and differences of the phase-space representations of the Argonne and the N3LO chiral potential and their UCOM and SRG derivatives are discussed.

Finite-amplitude method: an extension to the covariant density functionals

The finite-amplitude method (FAM) is one of the most promising methods for optimizing the computational performance of the random-phase approximation (RPA) calculations in deformed nuclei. In this report, we will mainly focus on our recent progress in the self-consistent relativistic RPA established by using the FAM. It is found that the effects of Dirac sea can be taken into account implicitly in the coordinate-space representation and the rearrangement terms due to the density-dependent couplings can be treated without extra computational costs.

Deformation and cluster structures in12C studied with configuration mixing using Skyrme interactions

We report an investigation of the structure of $^{12}$C nucleus employing a newly developed configuration-mixing method. In the three-dimensional coordinate-space representation, we generate a number of Slater determinants with various correlated structures using the imaginary-time algorithm. We then diagonalize a many-body Hamiltonian with the Skyrme interaction in the space spanned by the Slater determinants with parity and angular momentum projections. Our calculation reasonably describes the ground and excited states of $^{12}$C nucleus, both for shell-model-like and cluster-like states. The excitation energies and transition strengths of the ground-state rotational band are well reproduced. Negative parity excited states, $1_1^-$, $2_1^-$, and $3_1^-$, are also reasonably described. The second and third $0^+$ states, $0_2^+$ and $0_3^+$, appear at around 8.8 MeV and 15 MeV, respectively. The $0_2^+$ state shows a structure consistent with former results of the \alpha-cluster models, however, the calculated radius of the $0_2^+$ state is smaller than those calculations. The three-{\alpha} linear-chain configuration dominates in the $0_3^+$ state.

Feasibility of the finite-amplitude method in covariant density functional theory

The self-consistent relativistic random-phase approximation (RPA) in the radial coordinate representation is established by using the finite-amplitude method (FAM). Taking the isoscalar giant monopole resonance in spherical nuclei as example, the feasibility of the FAM for the covariant density functionals is demonstrated, and the newly developed methods are verified by the conventional RPA calculations. In the present relativistic RPA calculations, the effects of the Dirac sea can be automatically taken into account in the coordinate-space representation. The rearrangement terms due to the density-dependent couplings can be implicitly calculated without extra computational costs in both iterative and matrix FAM schemes.

Continuum particle-vibration coupling method in coordinate-space representation for finite nuclei

In this paper we present a new formalism to implement the nuclear particle-vibration coupling (PVC) model. The key issue is the proper treatment of the continuum, that is allowed by the coordinate space representation. Our formalism, based on the use of zero-range interactions like the Skyrme forces, is microscopic and fully self-consistent. We apply it to the case of neutron single-particle states in $^{40}$Ca, $^{208}$Pb and $^{24}$O. The first two cases are meant to illustrate the comparison with the usual (i.e., discrete) PVC model. However, we stress that the present approach allows to calculate properly the effect of PVC on resonant states. We compare our results with those from experiments in which the particle transfer in the continuum region has been attempted. The latter case, namely $^{24}$O, is chosen as an example of a weakly-bound system. Such a nucleus, being double-magic and not displaying collective low-lying vibrational excitations, is characterized by quite pure neutron single-particle states around the Fermi surface.