arXiv subjects

P. -G. Reinhard

Publications and source records attributed to P. -G. Reinhard.

At least 91 records · Page 5Linked to original sources

arXiv2014

Electrons as probes of dynamics in molecules and clusters : a contribution from Time Dependent Density Functional Theory

Various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations exist. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the excitation dynamics. Such an analysis of electron signals covers total ionization, Photo-Electron Spectra, Photoelectron Angular Distributions, and ideally combined PES/PAD, with a long history in molecular physics, also increasingly used in cluster physics. Recent progress in the design of new light sources (high intensity and/or frequency, ultra short pulses) opens new possibilities for measurements and thus has renewed the interest on the analysis of dynamical scenarios through these observables, well beyond a simple access to a density of states. This, in turn, has motivated many theoretical investigations of the dynamics of electronic emission for molecules and clusters. A theoretical tool of choice is here Time-Dependent Density Functional Theory (TDDFT) propagated in real time and on a spatial grid, and augmented by a Self-Interaction Correction. This provides a pertinent, robust, and efficient description of electronic emission including the detailed pattern of PES and PAD. A direct comparison between experiments and well founded elaborate microscopic theories is thus readily possible, at variance with more demanding observables such as for example fragmentation or dissociation cross sections. The aim of this paper is to review the available experimental results motivating such studies, describe the theoretical tools developed on the basis of real-time and real-space TDDFT to address in a realistic manner the analysis of electronic emission following irradiation of clusters and molecules by various laser pulses, discuss representative results, and finally give some future directions of investigations.

physics.atm-clus↗

arXiv2014

Nuclear energy density optimization: Shell structure

Nuclear density functional theory is the only microscopical theory that can be applied throughout the entire nuclear landscape. Its key ingredient is the energy density functional. In this work, we propose a new parameterization UNEDF2 of the Skyrme energy density functional. The functional optimization is carried out using the POUNDerS optimization algorithm within the framework of the Skyrme Hartree-Fock-Bogoliubov theory. Compared to the previous parameterization UNEDF1, restrictions on the tensor term of the energy density have been lifted, yielding a very general form of the energy density functional up to second order in derivatives of the one-body density matrix. In order to impose constraints on all the parameters of the functional, selected data on single-particle splittings in spherical doubly-magic nuclei have been included into the experimental dataset. The agreement with both bulk and spectroscopic nuclear properties achieved by the resulting UNEDF2 parameterization is comparable with UNEDF1. While there is a small improvement on single-particle spectra and binding energies of closed shell nuclei, the reproduction of fission barriers and fission isomer excitation energies has degraded. As compared to previous UNEDF parameterizations, the parameter confidence interval for UNEDF2 is narrower. In particular, our results overlap well with those obtained in previous systematic studies of the spin-orbit and tensor terms. UNEDF2 can be viewed as an all-around Skyrme EDF that performs reasonably well for both global nuclear properties and shell structure. However, after adding new data aiming to better constrain the nuclear functional, its quality has improved only marginally. These results suggest that the standard Skyrme energy density has reached its limits and significant changes to the form of the functional are needed.

nucl-th↗

arXiv2014

Landau-Migdal vs. Skyrme

The magnitude and density-dependence of the non-spin dependent Landau-Migdal parameters are derived from Skyrme energy functionals and compared with the phenomenological ones. We perform RPA calculations with various approximations for the Landau-Migdal particle-hole interaction and compare them with the results obtained with the full Skyrme interaction. For the first time the next to leading order in the Landau-Migdal approach is considered in nuclear structure calculations.

nucl-th↗

arXiv2014

Error Estimates of Theoretical Models: a Guide

This guide offers suggestions/insights on uncertainty quantification of nuclear structure models. We discuss a simple approach to statistical error estimates, strategies to assess systematic errors, and show how to uncover inter-dependencies by correlation analysis. The basic concepts are illustrated through simple examples. By providing theoretical error bars on predicted quantities and using statistical methods to study correlations between observables, theory can significantly enhance the feedback between experiment and nuclear modeling.

nucl-th↗

arXiv2014

Fusion using time-dependent density-constrained DFT

We present results for calculating fusion cross-sections using a new microscopic approach based on a time-dependent density-constrained DFT calculations. The theory is implemented by using densities and other information obtained from TDDFT time-evolution of the nuclear system as constraint on the density for DFT calculations.

nucl-th↗

arXiv2013

Nuclear vorticity in isoscalar E1 modes: Skyrme-RPA analysis

Two basic concepts of nuclear vorticity, hydrodynamical (HD) and Rawenthall-Wambach (RW), are critically inspected. As a test case, we consider the interplay of irrotational and vortical motion in isoscalar electric dipole E1(T=0) modes in $^{208}$Pb, namely the toroidal and compression modes. The modes are described in a self-consistent random-phase-approximation (RPA) with the Skyrme force SLy6. They are examined in terms of strength functions, transition densities, current fields, and formfactors. It is shown that the RW conception (suggesting the upper component of the nuclear current as the vorticity indicator) is not robust. The HD vorticity is not easily applicable either because the definition of a velocity field is too involved in nuclear systems. Instead, the vorticity is better characterized by the toroidal strength which closely corresponds to HD treatment and is approximately decoupled from the continuity equation.

nucl-th↗

arXiv2013

Deformation effects in toroidal and compression dipole excitations of $^{170}$Yb: Skyrme-RPA analysis

The effect of nuclear deformation on the isoscalar toroidal and compression dipole modes in prolate $^{170}$Yb is studied in the framework of the random-phase-approximation method with a representative set of Skyrme forces (SV-bas, SLy6, SkM$^*$ and SkI3). It is shown that the deformation crucially redistributes the strength of both modes. The compression mode has the same sequence of $μ$=0 and 1 branches as the isovector giant dipole resonance where for prolate nuclei the $μ=0$ mode is lower in energy ($μ$ being the projection of the axial momentum of the mode). Instead, the toroidal mode exhibits an anomalous (opposite) sequence where the $μ$=1 branch precedes the $μ$=0 one.

nucl-th↗

arXiv2013

The TDHF Code Sky3D

The nuclear mean-field model based on Skyrme forces or related density functionals has found wide-spread application to the description of nuclear ground states, collective vibrational excitations, and heavy-ion collisions. The code Sky3D solves the static or dynamic equations in a three-dimensional Cartesian mesh with isolated or periodic boundary conditions and no further symmetry assumptions. Pairing can be included in the BCS approximation. The code is implemented with a view to allow easy modifications for including additional physics or special analysis of the results.

nucl-th↗

arXiv2013

Information content of the weak-charge form factor

Parity-violating electron scattering provides a model-independent determination of the nuclear weak-charge form factor that has widespread implications across such diverse areas as fundamental symmetries, nuclear structure, heavy-ion collisions, and neutron-star structure. We assess the impact of precise measurements of the weak-charge form factor of ${}^{48}$Ca and ${}^{208}$Pb on a variety of nuclear observables, such as the neutron skin and the electric-dipole polarizability. We use the nuclear Density Functional Theory with several accurately calibrated non-relativistic and relativistic energy density functionals. To assess the degree of correlation between nuclear observables and to explore systematic and statistical uncertainties on theoretical predictions, we employ the chi-square statistical covariance technique. We find a strong correlation between the weak-charge form factor and the neutron radius, that allows for an accurate determination of the neutron skin of neutron-rich nuclei. We determine the optimal range of the momentum transfer $q$ that maximizes the information content of the measured weak-charge form factor and quantify the uncertainties associated with the strange quark contribution. Moreover, we confirm the role of the electric-dipole polarizability as a strong isovector indicator. Accurate measurements of the weak-charge form factor of ${}^{48}$Ca and ${}^{208}$Pb will have a profound impact on many aspects of nuclear theory and hadronic measurements of neutron skins of exotic nuclei at radioactive-beam facilities.

nucl-th↗

arXiv2013

Symmetry energy in nuclear density functional theory

The nuclear symmetry energy represents a response to the neutron-proton asymmetry. In this survey we discuss various aspects of symmetry energy in the framework of nuclear density functional theory, considering both non-relativistic and relativistic self-consistent mean-field realizations side-by-side. Key observables pertaining to bulk nucleonic matter and finite nuclei are reviewed. Constraints on the symmetry energy and correlations between observables and symmetry-energy parameters, using statistical covariance analysis, are investigated. Perspectives for future work are outlined in the context of ongoing experimental efforts.

nucl-th↗

arXiv2013

Toroidal, compression, and vortical dipole strengths in $^{144-154}$Sm: Skyrme-RPA exploration of deformation effect

A comparative analysis of toroidal, compressional and vortical dipole strengths in the spherical $^{144}$Sm and the deformed $^{154}$Sm is performed within the random-phase-approximation using a set of different Skyrme forces. Isoscalar (T=0), isovector (T=1), and electromagnetic excitation channels are considered. The role of the nuclear convection $j_{\text{con}}$ and magnetization $j_{\text{mag}}$ currents is inspected. It is shown that the deformation leads to an appreciable redistribution of the strengths and causes a spectacular deformation splitting (exceeding 5 MeV) of the isoscalar compressional mode. In $^{154}$Sm, the $μ$=0 and $μ$=1 branches of the mode form well separated resonances. When stepping from $^{144}$Sm to $^{154}$Sm, we observe an increase of the toroidal, compression and vortical contributions in the low-energy region (often called pygmy resonance). The strength in this region seems to be an overlap of various excitation modes. The energy centroids of the strengths depend significantly on the isoscalar effective mass $m_0$. Skyrme forces with a large $m_0$ (typically $m_0/m \approx 0.8 - 1$) seem to be more suitable for description of experimental data for the isoscalar giant dipole resonance.

nucl-th↗

arXiv2013

On transition rates in surface hopping

Trajectory surface hopping (TSH) is one of the most widely used quantum-classical algorithms for nonadiabatic molecular dynamics. Despite its empirical effectiveness and popularity, a rigorous derivation of TSH as the classical limit of a combined quantum electron-nuclear dynamics is still missing. In this work we aim to elucidate the theoretical basis for the widely used hopping rules. Naturally, we concentrate thereby on the formal aspects of the TSH. Using a Gaussian wave packet limit, we derive the transition rates governing the hopping process at a simple avoided level crossing. In this derivation, which gives insight into the physics underlying the hopping process, some essential features of the standard TSH algorithm are retrieved, namely i) non-zero electronic transition rate ("hopping probability") at avoided crossings; ii) rescaling of the nuclear velocities to conserve total energy; iii) electronic transition rates linear in the nonadiabatic coupling vectors. The well-known Landau-Zener model is then used for illustration.

physics.chem-ph↗

arXiv2012

On the toroidal nature of the low-energy E1 mode

The nature of E1 low-energy strength (LES), often denoted as a "pygmy dipole resonance", is analyzed within the random-phase-approximation (RPA) in $^{208}$Pb using Skyrme forces in fully self-consistent manner. A first overview is given by the strength functions for the dipole, compressional and toroidal operators. More detailed insight is gained by averaged transition densities and currents where the latter provide very illustrative flow pattern. The analysis reveals clear isoscalar toroidal flow in the low-energy bin 6.0-8.8 MeV of the LES and a mixed isoscalar/isovector toroidal/compression flow in the higher bin 8.8-10.5 MeV. Thus the modes covered by LES embrace both vortical and irrotational motion. The simple collective picture of the LES as a "pygmy" mode (oscillations of the neutron excess against the nuclear core) is not confirmed.

nucl-th↗

arXiv2012

Energy density functional for nuclei and neutron stars

We aim to develop a nuclear energy density functional that can be simultaneously applied to finite nuclei and neutron stars. We use the self-consistent nuclear density functional theory (DFT) with Skyrme energy density functionals and covariance analysis to assess correlations between observables for finite nuclei and neutron stars. In a first step two energy functionals -- a high density energy functional giving reasonable neutron properties, and a low density functional fitted to nuclear properties -- are matched. In a second step, we optimize a new functional using exactly the same protocol as in earlier studies pertaining to nuclei but now including neutron star data. This allows direct comparisons of performance of the new functional relative to the standard one. The new functional TOV-min yields results for nuclear bulk properties (energy, r.m.s. radius, diffraction radius, surface thickness) that are of the same quality as those obtained with the established Skyrme functionals, including SV-min. When comparing SV-min and TOV-min, isoscalar nuclear matter indicators vary slightly while isovector properties are changed considerably. We discuss neutron skins, dipole polarizability, separation energies of the heaviest elements, and proton and neutron drip lines. We confirm a correlation between the neutron skin of $^{208}$Pb and the neutron star radius. We demonstrate that standard energy density functionals optimized to nuclear data do not carry information on the expected maximum neutron star mass, and that predictions can only be made within an extremely broad uncertainty band. For atomic nuclei, the new functional TOV-min performs at least as well as the standard nuclear functionals, but it also reproduces expected neutron star data within assumed error bands.

nucl-th↗

arXiv2012

Toroidal, compression, and vortical dipole strengths in 124Sn

The toroidal, compression and vortical dipole strength functions in semi-magic $^{124}$Sn (and partly in doubly-magic $^{100,132}$Sn) are analyzed within the random-phase-approximation method with the SkT6, SkI3, SLy6, SV-bas, and SkM* Skyrme forces. The isoscalar (T=0), isovector (T=1), and electromagnetic ('elm') channels are considered. Both convection $j_c$ and magnetization $j_m$ nuclear currents are taken into account. The calculations basically confirm the previous results obtained for $^{208}$Pb with the force SLy6. In particular, it is shown that the vortical and toroidal strengths are dominated by $j_c$ in T=0 channel and by $j_m$ in T=1 and 'elm' channels. The compression strength is always determined by $j_c$. It is also shown that the 'elm' strength (relevant for (e,e') reaction) is very similar to T=1 one. The toroidal mode resides in the region of the pygmy resonance. So, perhaps, this region embraces both irrotational (pygmy) and vortical (toroidal) flows.

nucl-th↗

arXiv2012

Information content of the low-energy electric dipole strength: correlation analysis

We study the information content carried by the electric dipole strength with respect to isovector and isoscalar indicators characterizing bulk nuclear matter and finite nuclei. To separate isoscalar and isovector modes, and low-energy strength and giant resonances, we analyze the E1 strength as a function of excitation energy $E$ and momentum transfer $q$. We use the self-consistent nuclear density functional theory with Skyrme energy density functionals, augmented by the random phase, to compute the E1 strength, and covariance analysis to assess correlations between observables. Calculations are performed for spherical, doubly-magic nuclei $^{208}$Pb and $^{132}$Sn. We demonstrate that E1 transition densities in the low-energy region below the giant dipole resonance exhibit appreciable state dependence and multi-nodal structures, which are fingerprints of weak collectivity. The correlation between the accumulated low-energy strength and symmetry energy is weak, and dramatically depends on the energy cutoff assumed. On the other hand, a strong correlation is predicted between isovector indicators and the accumulated isovector strength at $E$ around 20 MeV and momentum transfer $q\sim 0.65$ fm$^{-1}$. Momentum- and coordinate-space pattern of the low-energy dipole modes indicate a strong fragmentation into individual particle-hole excitations. The global measure of low-energy dipole strength poorly correlates with the nuclear symmetry energy and other isovector characteristics. Consequently, our results do not support the suggestion that there exists a collective "pygmy dipole resonance," which is a strong indicator of nuclear isovector properties.

nucl-th↗

arXiv2012

Sensitivity of the electric dipole polarizability to the neutron skin thickness in ${}^{208}$Pb

The static dipole polarizability, $α_{\rm D}$, in ${}^{208}$Pb has been recently measured with high-resolution via proton inelastic scattering at the Research Center for Nuclear Physics (RCNP). This observable is thought to be intimately connected with the neutron skin thickness, $r_{\rm skin}$, of the same nucleus and, more fundamentally, it is believed to be associated with the density dependence of the nuclear symmetry energy. The impact of $r_{\rm skin}$ on $α_{\rm D}$ in ${}^{208}$Pb is investigated and discussed on the basis of a large and representative set of relativistic and non-relativistic nuclear energy density functionals (EDF).

nucl-th↗

arXiv2012

Single-particle dissipation in TDHF studied from a phase-space perspective

We study dissipation and relaxation processes within the time-dependent Hartree-Fock approach using the Wigner distribution function. On the technical side we present a geometrically unrestricted framework which allows us to calculate the full six-dimensional Wigner distribution function. With the removal of geometrical constraints, we are now able to extend our previous phase-space analysis of heavy-ion collisions in the reaction plane to unrestricted mean-field simulations of nuclear matter on a three-dimensional Cartesian lattice. From the physical point of view we provide a quantitative analysis on the stopping power in TDHF. This is linked to the effect of transparency. For the medium-heavy $^{40}$Ca+$^{40}$Ca system we examine the impact of different parametrizations of the Skyrme force, energy-dependence, and the significance of extra time-odd terms in the Skyrme functional.

nucl-th↗