arXiv subjects

Stefano Simonucci

Publications and source records attributed to Stefano Simonucci.

16 recordsLinked to original sources

arXiv2026

Revisiting $^7$Be Weak and Radiative Transition Rates in Big Bang Nucleosynthesis: Implications for the Primordial Lithium Problem

The primordial 7Li abundance predicted by standard Big Bang nucleosynthesis (BBN) exceeds observations in old, metal-poor stars by a factor of 3-4. Since most primordial 7Li is produced as 7Be and subsequently converted by electron capture (EC), additional 7Be destruction channels may affect its final abundance. We investigate EC and antineutrino capture (AC), positron decay from the 7Be nuclear excited state, and proton capture (PC), including 7Be(p,gamma)8B, stimulated emission (SE), plasma screening, and a three-body Auger-like channel transferring the capture energy to a continuum electron. Weak rates are calculated from first principles using perturbation theory with explicitly evaluated hadronic and leptonic currents, while thermally averaged nuclear rates are obtained from the relevant cross sections over 10 < kT < 100 keV. The EC rate rapidly decreases as the Universe expands and cools, while AC enhances weak destruction mainly at early times. SE and screening increase the 7Be(p,gamma)8B rate by only 1-3% at kT about 87 keV. The Auger-like cross section is about 4 x 10^-3 of the radiative channel at kT = 100 keV and falls to about 10^-10 at 10 keV. Our first-principles weak rates differ substantially from previous log(ft)-based estimates, yielding a 7Be half-life of about two days under BBN conditions, nearly one order of magnitude different from phenomenological predictions. Nevertheless, EC, PC, and beta+ decay provide only percent-level corrections to the dominant 7Be(n,p)7Li channel and cannot resolve the cosmological lithium problem. These results motivate a first-principles reassessment of the full BBN nuclear network before invoking physics beyond the Standard Model.

nucl-th↗

arXiv2024

Electron Capture and Bound-State $\beta$ Decays in Ions and Plasma

We present a new theory describing the variation of electron capture and bound-state $\beta$-decays in atomic ions and (non) local thermodynamic equilibrium ((N)LTE) plasmas. We adopt the Takahashi-Yokoi nuclear model with added corrections to first calculate the decay rate for each atomic configuration of the isotope, and then evaluate the in-plasma decay rate by combining them with the charge state distribution (CSD) consistent with plasma density and temperature. Our approach expands the thermodynamic parameter space in which in-plasma $\beta$-decays can be studied, opening the possibility to validate the model in low-density laboratory magnetoplasmas before application to stellar nucleosynthesis. The model is explained using $^{7}$Be, and then applied to higher mass isotopes such as $^{140}$Pr$^{0+,57+,58+}$, $^{142}$Pm$^{0+,59+,60+}$ and $^{163}$Dy$^{66+}$. Our model is therefore amenable to isotopes in a wide range of masses, in both single charge state or in a plasma-generated CSD.

physics.plasm-ph↗

arXiv2023

Elastic scattering of electrons by water: an ab initio study

In this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the ability of calculating accurate wave functions for continuum states of polycentric systems via the solution of the Lippmann-Schwinger equation, including both the correlation effects and multi-scattering interference terms, typically neglected in widely used approaches, such as the Mott theory. Within this framework, we calculate the purely elastic scattering matrix elements. As a test case, we apply our scheme to the modelling of electron-water elastic scattering. The Dirac-Hartree-Fock self-consistent field method is used to determine the non-spherical molecular potential projected on a functional space spanned by Gaussian basis set. By adding a number of multi-centric radially-arranged $s$-type Gaussian functions, whose exponents are system-dependent and optimized to reproduce the properties of the continuum electron wave function in different energy regions, we are able to achieve unprecedented access to the description of the low energy range of the spectrum ($0.001< E < 10$ eV) up to keV, finding a good agreement with experimental data and previous theoretical results. To show the potential of our approach, we also compute the total elastic scattering cross section of electrons impinging on clusters of water molecules and zundel cation. Our method can be extended to deal with inelastic scattering events and heavy-charged particles.

physics.chem-ph↗

arXiv2021

Simulating the nanometric track-structure of carbon ion beams in liquid water at energies relevant for hadrontherapy

The nanometric track-structure of energetic ion beams in biological media determines the direct physical damage to living cells, which is one of the main responsibles of their killing or inactivation during radiotherapy treatments or under cosmic radiation bombardment. In the present work, detailed track-structure Monte Carlo simulations, performed with the code SEED (Secondary Electron Energy Deposition), are presented for carbon ions in a wide energy range in liquid water. Liquid water is the main constituent of biological tissues, and carbon ions are one of the most promising projectiles currently available for ion beam cancer therapy. The simulations are based on accurate cross sections for the different elastic and inelastic events determining the interaction of charged particles with condensed-phase materials. The latter are derived from the ab initio calculation of the electronic excitation spectrum of liquid water by means of time-dependent density functional theory (TDDFT), which is then used within the dielectric formalism to obtain inelastic electronic cross sections for both carbon ions and secondary electrons. Both the ionisation cross sections of water by carbon ions and the excitation and ionisation cross sections for electron impact are obtained in very good agreement with known experimental data. The elastic scattering cross sections for electrons in condensed-phase water are also obtained from ab initio calculations by solving the Dirac-Hartree-Fock equation. The detailed simulations fed with reliable cross sections allow to assess the contribution of different physical mechanisms (electronic excitation, ionisation and dissociative electron attachment -DEA-) to the carbon ion-induced direct biodamage.

cond-mat.soft↗

arXiv2021

Relativistic quantum theory and algorithms: a toolbox for modeling many-fermion systems in different scenarios

In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become significant. In particular, we discuss the mean-field approximation of the Dirac equation for many-electron systems, and its self-consistent numerical solution by using either radial mesh or Gaussian basis sets. The former technique is appropriate for spherical symmetric problems, such as atoms, while the latter approach is better suited to study non-spherical non-periodic polycentric systems, such as molecules and clusters. We also outline the pseudopotential approximation in relativistic context to deal with the electron-ion interaction in extended systems, where the unfavourable computational scaling with system size makes it necessary. As test cases we apply our theoretical and numerical schemes to the calculation of the electronic structure i) of the gold atom, and ii) of the superatom W@Au, where the inclusion of spin-orbit effects is crucial to the accurate understanding of the electronic properties. Furthermore, we describe the extension of our relativistic approach to deal with nuclear reactions driven by the weak force, such as the electron capture and $β$-decay, also at finite temperature in astrophysical scenarios, using the Fermi-Dirac statistics. The latter processes are indeed major drivers of the nucleosynthesis of the elements in stars and, thus, their understanding is crucial to model the chemical evolution of the Universe. Finally, we show the application of our relativistic quantum mechanical framework to the assessment of the elastic differential scattering cross section of electrons impinging on molecular targets, notably liquid water.

physics.chem-ph↗

arXiv2021

Presolar grain isotopic ratios as constraints to nuclear and stellar parameters of AGB nucleosynthesis

Recent models for evolved Low Mass Stars (with $M \lesssim 3M_\odot$), undergoing the AGB phase assume that magnetic flux-tube buoyancy drives the formation of $^{13}$C reservoirs in He-rich layers. We illustrate their crucial properties, showing how the low abundance of $^{13}$C generated below the convective envelope hampers the formation of primary $^{14}$N and the ensuing synthesis of intermediate-mass nuclei, like $^{19}$F and $^{22}$Ne. In the mentioned models, their production is therefore of a purely secondary nature. Shortage of primary $^{22}$Ne has also important effects in reducing the neutron density. Another property concerns AGB winds, which are likely to preserve C-rich subcomponents, isolated by magnetic tension, even when the envelope composition is O-rich. Conditions for the formation of C-rich compounds are therefore found in stages earlier than previously envisaged. These issues, together with the uncertainties related to several nuclear physics quantities, are discussed in the light of the isotopic admixtures of s-process elements in presolar SiC grains of stellar origin, which provide important and precise constraints to the otherwise uncertain parameters. By comparing nucleosynthesis results with measured SiC data, it is argued that such a detailed series of constraints indicates the need for new measurements of weak interaction rates in ionized plasmas, as well as of neutron-capture cross sections, especially near the N = 50 and N = 82 neutron magic numbers. Nontheless, the peculiarity of our models allows us to achieve fits to the presolar grain data of a quality so far never obtained in previously published attempts.

astro-ph.SR↗

arXiv2021

The Resonant and Normal Auger spectra of Ozone

In this work we outline a general method for calculating Auger spectra in molecules, which accounts for the underlying symmetry of the system. This theory starts from Fano's formulation of the interaction between discrete and continuum states and generalizes this formalism to deal with the simultaneous presence of several intermediate quasi-bound states and several non-interacting decay channels. Our theoretical description is specifically tailored to resonant autoionization and Auger processes, and includes explicitly the incoming wave boundary conditions for the continuum states and an accurate treatment of the Coulomb repulsion. This approach is implemented and applied to the calculation of the $K-LL$ Auger and autoionization spectra of ozone, which is a $C_{2v}$ symmetric molecule, whose importance in our atmosphere to filter out radiation has been widely confirmed. We also show the effect that the molecular point group, and in particular the localization of the core-hole in the oxygen atoms related by symmetry operations, has on the electronic structure of the Auger states and on the spectral lineshape by comparing our results with experimental data.

cond-mat.mtrl-sci↗

arXiv2020

Josephson effect at finite temperature along the BCS-BEC crossover

The Josephson current-phase characteristics, that arise when a supercurrent flows across two fermionic superfluids separated by a potential barrier, can be controlled by varying either the inter-particle coupling or the temperature. While the coupling dependence has been addressed in detail both theoretically and experimentally for an attractive Fermi gas undergoing the BCS-BEC crossover, a corresponding study of the temperature dependence of the Josephson characteristics is still lacking in this context. Here, we investigate the combined coupling and temperature dependence of the Josephson characteristics in a systematic way for a wide set of barriers, within ranges of height and width that can be experimentally explored. Our study smoothly connects the two limiting cases, of non-overlapping composite bosons at low temperature described by the Gross-Piatevskii equation, and of strongly overlapping Cooper pairs near the critical temperature described by the Ginzburg-Landau equation. In this way, we are able to explore several interesting effects related to how the current-phase characteristics evolve along the BCS-BEC crossover as a function of temperature and of barrier shape. These effects include the coherence length outside the barrier and the pair penetration length inside the barrier (which is related to the proximity effect), as well as the temperature evolution of the Landau criterion in the limit of a vanishingly small barrier. A comparison is also presented between the available experimental data for the critical current and our theoretical results over a wide range of couplings along the BCS-BEC crossover.

cond-mat.supr-con↗

arXiv2020

On the relative role of the physical mechanisms on complex biodamage induced by carbon irradiation

The effective use of swift ion beams in cancer treatment (known as hadrontherapy) as well as an appropriate protection in manned space missions rely on the accurate understanding of energy delivery to cells damaging their genetic information. The key ingredient characterizing the response of a medium to the perturbation induced by charged particles is its electronic excitation spectrum. By using linear response time-dependent density functional theory, we obtain the energy and momentum transfer excitation spectrum (the energy-loss function, ELF) of liquid water (main constituent of biological tissues), in excellent agreement with experimental data. The inelastic scattering cross sections obtained from this ELF, together with the elastic scattering cross sections derived considering the condensed phase nature of the medium, are used to perform accurate Monte Carlo simulations of the energy deposited by swift carbon ions in liquid water and carried away by the generated secondary electrons producing inelastic events (ionization, excitation, and dissociation electron attachment, DEA), strongly correlated with cellular death, which are scored in sensitive volumes having the size of two DNA convolutions. The sizes of clusters of damaging events for a wide range of carbon ion energies, from those relevant to hadrontherapy up to cosmic radiation, predict with unprecedented statistical accuracy the nature and relative magnitude of the main inelastic processes contributing to radiation biodamage, confirming that ionization accounts for the vast majority of complex damage. DEA, typically regarded as a very relevant biodamage mechanism, surprisingly plays a minor role in carbon-ion induced clusters of harmful events.

physics.bio-ph↗

arXiv2020

Detailed $β$ spectrum calculations of $^{214}$Pb for new physics searches in liquid Xenon

We present a critical assessment of the calculation and uncertainty of the $^{214}$Pb $\to$ $^{214}$Bi ground state to ground state $β$ decay, the dominant source of background in liquid Xenon dark matter detectors, down to below 1 keV. We consider contributions from atomic exchange effects, nuclear structure and radiative corrections. For each of these, we find changes much larger than previously estimated uncertainties and discuss shortcomings of the original calculation. Specifically, through the use of a self-consistent Dirac-Hartree-Fock-Slater calculation, we find that the atomic exchange effect increases the predicted flux by $10(3)\%$ at 1 keV relative to previous exchange calculations. Further, using a shell model calculation of the nuclear structure contribution to the shape factor, we find a strong disagreement with the allowed shape factor and discuss several sources of uncertainty. In the 1-200 keV window, the predicted flux is up to 20$\%$ lower. Finally, we discuss omissions and detector effects in previously used QED radiative corrections, and find small changes in the slope at the $\gtrsim 1\%$ MeV$^{-1}$ level, up to $3\%$ in magnitude due to omissions in $\mathcal{O}(Zα^2, Z^2α^3)$ corrections and $3.5\%$ uncertainty from the neglect of as of yet unavailable higher-order contributions. Combined, these give rise to an increase of at least a factor 2 of the uncertainty in the 1-200 keV window. We comment on possible experimental schemes of measuring this and related transitions.

nucl-th↗

arXiv2020

Electron correlation effects in the exchange coupling at the Fe/CoO/Ag(001) ferro-/antiferro-magnetic interface

Angle resolved-Auger-photoelectron coincidence spectroscopy (AR-APECS) has been exploited to investigate the role that electron correlation plays in the exchange-coupling at the ferromagnetic/antiferromagnetic interface of a Fe/CoO bilayer growth on Ag(001). The effective correlation energy U$_{\textrm{eff}}$, usually employed to assess the energy distribution of core-valence-valence Auger spectra, has been experimentally determined for each possible combination of the orbital (e$_g$ or t$_{2g}$) and the spin (majority or minority) of the two valence electrons involved in the Auger decay. Coulomb and exchange interactions have been identified and compared with the result obtained on the Fe/Ag system. The presented analysis reveals in the Fe/CoO interface an enhancement of the Coulomb interaction for the e$_g$ orbital and of the exchange interaction for the t$_{2g}$ orbital with respect to the Fe/Ag case that can be associated to the stronger electron confinement and to the exchange coupling between the two layers, respectively.

cond-mat.str-el↗

arXiv2019

Exploring Event Horizons and Hawking Radiation through Deformed Graphene Membranes

Analogue gravitational systems are becoming an increasing popular way of studying the behaviour of quantum systems in curved spacetime. Setups based on ultracold quantum gases in particular, have been recently harnessed to explore the thermal nature of Hawking's and Unruh's radiation that was theoretically predicted almost 50 years ago. For solid state implementations, a promising system is graphene, in which a link between the Dirac-like low-energy electronic excitations and relativistic quantum field theories has been unveiled soon after its discovery. Here we show that this link extends to the case of curved quantum field theory when the graphene sheet is shaped in a surface of constant negative curvature, known as Beltrami's pseudosphere. Thanks to large-scale simulations, we provide numerical evidence that energetically stable negative curvature graphene surfaces can be realized; the ratio between the carbon-carbon bond length and the pseudosphere radius is small enough to allow the formation of an horizon; and the associated Local Density Of States evaluated at horizon's proximity has a thermal nature with a characteristic temperature of few tens of Kelvin. Such findings pave the way to the realization of a solid-state system in which the curved spacetime dynamics of quantum many body systems can be investigated.

cond-mat.mes-hall↗

arXiv2015

Imaginary crystals made real

We realize Lobachevsky geometry in a simulation lab, by producing a carbon-based mechanically stable molecular structure, arranged in the shape of a Beltrami pseudosphere. We find that this structure: i) corresponds to a non-Euclidean crystallographic group, namely a loxodromic subgroup of SL(2,Z); ii) has an unavoidable singular boundary, that we fully take into account. Our approach, substantiated by extensive numerical simulations of Beltrami pseudospheres of different size, might be applied to other surfaces of constant negative Gaussian curvature, and points to a general procedure to generate them. Our results also pave the way to test certain scenarios of the physics of curved spacetimes.

cond-mat.mtrl-sci↗

arXiv2012

Theoretical Estimates of Stellar e-Captures. I. The half-life of 7Be in Evolved Stars

The Li enrichment in the Universe still presents various puzzles to astrophysics. One open issue is that of obtaining estimates for the rate of e-captures on 7Be, for T and rho conditions different from solar. This is important to model the Galactic nucleosynthesis of Li. In this framework, we present a new theoretical method for calculating the e-capture rate in conditions typical of evolved stars. We show how our approach compares with state-of-the-art techniques for solar conditions, where various estimates are available. Our computations include: i) "traditional" calculations of the electronic density at the nucleus, to which the e-capture rate for 7Be is proportional, for different theoretical approaches including the Thomas--Fermi, Poisson--Boltzmann and Debye--Hueckel (DH) models of screening, ii) a new computation, based on a formalism that goes beyond the previous ones, adopting a mean-field "adiabatic" approximation to the scattering process. The results obtained with our approach as well as with the traditional ones and their differences are discussed in some detail, starting from solar conditions, where our method and the DH model converge to the same solution. We then analyze the applicability of the various models to a rather broad range of T and rho values, embracing those typical of red giant stars. We find that, over a wide region of the parameter space explored, the DH approximation does not stand, and the more general method we suggest is preferable. We then briefly reanalyze the 7Li abundances in RGB and AGB stars of the Galactic Disk using the new Be-decay rate. We also underline that the different values of the electron density at the nucleus we find should induce effects on electron screening (for p-captures on Li itself, as well as for other nuclei) so that our new approach might have wide astrophysical consequences.

astro-ph.SR↗

arXiv2011

Finite-range effects in dilute Fermi gases at unitarity

We develop a theoretical method going beyond the contact-interaction approximation frequently used in mean-field theories of many-fermion systems, based on the low-energy T-matrix of the pair potential to rigorously define the effective radius of the interaction. One of the main consequences of our approach is the possibility to investigate finite-density effects, which are outside the range of validity of approximations based on delta-like potentials. We apply our method to the calculation of density dependent properties of an ultracold gas of 6Li atoms at unitarity, whose two-body interaction potential is calculated using ab initio quantum chemistry methods. We find that density effects will be significant in ultracold gases with densities one order of magnitude higher than those attained in current experiments.

cond-mat.quant-gas↗

arXiv2009

Mixed ab initio quantum mechanical and Monte Carlo calculations of secondary emission from SiO2 nanoclusters

A mixed quantum mechanical and Monte Carlo method for calculating Auger spectra from nanoclusters is presented. The approach, based on a cluster method, consists of two steps. Ab initio quantum mechanical calculations are first performed to obtain accurate energy and probability distributions of the generated Auger electrons. In a second step, using the calculated line shape as electron source, the Monte Carlo method is used to simulate the effect of inelastic losses on the original Auger line shape. The resulting spectrum can be directly compared to 'as-acquired' experimental spectra, thus avoiding background subtraction or deconvolution procedures. As a case study, the O K-LL spectrum from solid SiO2 is considered. Spectra computed before or after the electron has traveled through the solid, i.e., unaffected or affected by extrinsic energy losses, are compared to the pertinent experimental spectra measured within our group. Both transition energies and relative intensities are well reproduced.

cond-mat.mtrl-sci↗