arXiv subjects

F. Pederiva

Publications and source records attributed to F. Pederiva.

At least 19 recordsLinked to original sources

arXiv2026

Universality in strongly interacting bosonic clusters

We develop an effective field theory (EFT) for strongly interacting bosonic clusters, using $^4$He as a paradigmatic example of universality in systems with large scattering length. At leading order (LO), two- and three-body zero-range interactions are entirely determined by the dimer and trimer ground-state energies. We show that ground-state energies for up to $N=15$ particles converge to cutoff-independent limits with extrapolation coefficients of natural size. At next-to-leading order (NLO), corrections stemming from the two-body interaction range and a four-body force, calibrated to the tetramer ground-state energy, reduce cutoff sensitivity. Close agreement with results from a realistic potential is found at LO and improved at NLO, demonstrating systematic convergence with few parameters at each order. The resulting EFT is directly applicable to larger clusters and bulk helium.

cond-mat.quant-gas↗

arXiv2024

Modeling a frustrated Ising square lattice with the D-Wave Quantum Annealer

The Ising model with nearest-neighbor interactions on a two-dimensional (2D) square lattice is one of the simplest models for studying ferro-magnetic to para-magnetic transitions. Extensive results are available in the literature for this model, which has become a paradigm for the study of magnetic phase transitions in materials, both theoretically and numerically. After a brief review of the main results obtained with a classical computer, we show how to implement on the D- Wave quantum annealer a more complex Ising model with the addition of competing antiferromagnetic interactions between the diagonal next-to-nearest neighbors with two coupling constants J1 and J2. The dynamics of this system, owing to frustration, are richer than those of the simple Ising model and exhibit a third striped (or antiferromagnetic) phase in addition to the ferro- and para-magnetic phases. In this work, we observed all three phases on the D-Wave hardware, studied the behavior of the solution with different annealing parameters, such as the chain strength and annealing time, and showed how to identify the phase transition by varying the ratio between the ferromagnetic and antiferromagnetic couplings. The same system is studied on a classical computer, with the possibility of taking into account the temperature (fixed on D-Wave) as a free parameter and to explore the full phase diagram: some comparative conclusions with D-Wave are drawn.

physics.comp-ph↗

arXiv2021

Nuclear energy density functionals grounded in ab initio calculations

We discuss the construction of a nuclear Energy Density Functional (EDF) from ab initio calculations, and we advocate the need of a methodical approach that is free from ad hoc assumptions. The equations of state (EoS) of symmetric nuclear and pure neutron matter are computed using the chiral NNLO$_{\rm sat}$ and the phenomenological AV4$^\prime$+UIX$_{c}$ Hamiltonians as inputs in the Self-consistent Green's Function (SCGF) and Auxiliary Field Diffusion Monte Carlo (AFDMC) methods, respectively. We propose a convenient parametrization of the EoS as a function of the Fermi momentum and fit it on the SCGF and AFDMC calculations. We apply the ab initio-based EDF to carry out an analysis of the binding energies and charge radii of different nuclei in the local density approximation. The NNLO$_{\rm sat}$-based EDF produces encouraging results, whereas the AV4$^\prime$+UIX$_{c}$-based one is farther from experiment. Possible explanations of these different behaviors are suggested, and the importance of gradient and spin-orbit terms is analyzed. Our work paves the way for a practical and systematic way to merge ab initio nuclear theory and DFT, while at the same time it sheds light on some of the critical aspects of this procedure.

nucl-th↗

arXiv2020

Exact restoration of Galilei invariance in density functional calculations with quantum Monte Carlo

Galilean invariance is usually violated in self-consistent mean-field calculations that employ effective density-dependent nuclear forces. We present a novel approach, based on variational quantum Monte Carlo techniques, suitable to preserve this symmetry and assess the effect of its violation, seldom attempted in the past. To this aim, we generalize the linear optimization method to encompass the density-dependence of effective Hamiltonians, and study $^4$He, $^{16}$O, and $^{40}$Ca ground-state properties employing the Gogny interaction.

nucl-th↗

arXiv2017

Benchmark Results for Few-Body Hypernuclei

The Non-Symmetrized Hyperspherical Harmonics method (NSHH) is introduced in the hypernuclear sector and benchmarked with three different ab-initio methods, namely the Auxiliary Field Diffusion Monte Carlo method, the Faddeev-Yakubovsky approach and the Gaussian Expansion Method. Binding energies and hyperon separation energies of three- to five-body hypernuclei are calculated by employing the two-body $Λ$N component of the phenomenological Bodmer-Usmani potential, and a hyperon-nucleon interaction simulating the scattering phase shifts given by NSC97f. The range of applicability of the NSHH method is briefly discussed.

nucl-th↗

arXiv2017

Ground-State Properties of $^{4}$He and $^{16}$O Extrapolated from Lattice QCD with Pionless EFT

We extend the prediction range of Pionless Effective Field Theory with an analysis of the ground state of $^{16}$O in leading order. To renormalize the theory, we use as input both experimental data and lattice QCD predictions of nuclear observables, which probe the sensitivity of nuclei to increased quark masses. The nuclear many-body Schrödinger equation is solved with the Auxiliary Field Diffusion Monte Carlo method. For the first time in a nuclear quantum Monte Carlo calculation, a linear optimization procedure, which allows us to devise an accurate trial wave function with a large number of variational parameters, is adopted. The method yields a binding energy of $^{4}$He which is in good agreement with experiment at physical pion mass and with lattice calculations at larger pion masses. At leading order we do not find any evidence of a $^{16}$O state which is stable against breakup into four $^4$He, although higher-order terms could bind $^{16}$O.

nucl-th↗

arXiv2015

Quantum Monte Carlo methods for nuclear physics

Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.

nucl-th↗

arXiv2013

Effective Field Theory for Lattice Nuclei

We show how nuclear effective field theory (EFT) and ab initio nuclear-structure methods can turn input from lattice quantum chromodynamics (LQCD) into predictions for the properties of nuclei. We argue that pionless EFT is the appropriate theory to describe the light nuclei obtained in recent LQCD simulations carried out at pion masses much heavier than the physical pion mass. We solve the EFT using the effective-interaction hyperspherical harmonics and auxiliary-field diffusion Monte Carlo methods. Fitting the three leading-order EFT parameters to the deuteron, dineutron and triton LQCD energies at $m_π\approx 800$ MeV, we reproduce the corresponding alpha-particle binding and predict the binding energies of mass-5 and 6 ground states.

nucl-th↗

arXiv2013

Effects of the two-body and three-body hyperon-nucleon interactions in Λ-hypernuclei

Background: The calculation of the hyperon binding energy in hypernuclei is crucial to understanding the interaction between hyperons and nucleons. Purpose: We assess the relative importance of two- and three-body hyperon-nucleon force by studying the effect of the hyperon-nucleon-nucleon interaction in closed shell Λ-hypernuclei from A=5 to 91. Methods: The Λ-binding energy has been calculated using the auxiliary field diffusion Monte Carlo method for the first time, to study light and heavy hypernuclei within the same model. Results: Our results show that including a three-body component in the hyperon-nucleon interaction leads to a saturation of the Λ-binding energy remarkably close to the experimental data. In contrast, the two-body force alone gives an unphysical limit for the binding energy. Conclusions: The repulsive contribution of the three-body hyperon-nucleon-nucleon force is essential to reproduce, even qualitatively, the binding energy of the hypernuclei in the mass range considered.

nucl-th↗

arXiv2012

Microscopically Computing Free-energy Profiles and Transition Path Time of Rare Macromolecular Transitions

We introduce a rigorous method to microscopically compute the observables which characterize the thermodynamics and kinetics of rare macromolecular transitions for which it is possible to identify a priori a slow reaction coordinate. In order to sample the ensemble of statistically significant reaction pathways, we define a biased molecular dynamics (MD) in which barrier-crossing transitions are accelerated without introducing any unphysical external force. In contrast to other biased MD methods, in the present approach the systematic errors which are generated in order to accelerate the transition can be analytically calculated and therefore can be corrected for. This allows for a computationally efficient reconstruction of the free-energy profile as a function of the reaction coordinate and for the calculation of the corresponding diffusion coefficient. The transition path time can then be readily evaluated within the Dominant Reaction Pathways (DRP) approach. We illustrate and test this method by characterizing a thermally activated transition on a two-dimensional energy surface and the folding of a small protein fragment within a coarse-grained model.

q-bio.BM↗

arXiv2012

Auxiliary Field Diffusion Monte Carlo study of the Hyperon-Nucleon interaction in $Λ$-hypernuclei

We investigate the role of two- and three-body $Λ$-nucleon forces by computing the ground state of a few $Λ$-hypernuclei with the Auxiliary Field Diffusion Monte Carlo algorithm. Calculations have been performed for masses up to A=41, including some open-shell hypernuclei. The results show that the use of a bare hyperon-nucleon force fitted on the available scattering data yields a consistent overestimate of the $Λ$-separation energy $B_Λ$. The inclusion of a hyperon-nucleon-nucleon interaction systematically reduces $B_Λ$, leading to a qualitatively good agreement with experimental data over the range of masses investigated.

nucl-th↗

arXiv2010

Ab initio computation of circular quantum dots

We perform coupled-cluster and diffusion Monte Carlo calculations of the energies of circular quantum dots up to 20 electrons. The coupled-cluster calculations include triples corrections and a renormalized Coulomb interaction defined for a given number of low-lying oscillator shells. Using such a renormalized Coulomb interaction brings the coupled-cluster calculations with triples correlations in excellent agreement with the diffusion Monte Carlo calculations. This opens up perspectives for doing ab initio calculations for much larger systems of electrons.

cond-mat.mes-hall↗

arXiv2010

Dominant folding pathways of a peptide chain, from ab-initio quantum-mechanical simulations

Using the Dominant Reaction Pathways method, we perform an ab-initio quantum-mechanical simulation of a conformational transition of a peptide chain. The method we propose makes it possible to investigate the out-of-equilibrium dynamics of these systems, without resorting to an empirical representation of the molecular force field. It also allows to study rare transitions involving rearrangements in the electronic structure. By comparing the results of the ab-initio simulation with those obtained employing a standard force field, we discuss its capability to describe the non-equilibrium dynamics of conformational transitions.

q-bio.BM↗

arXiv2010

Quantum Monte Carlo study of circular quantum dots in presence of Rashba interaction

We present the numerical Quantum Monte Carlo results for the ground state energy of circular quantum dots in which Rashba spin-orbit iteraction is present. Diffusion Monte Carlo with spin propagation is applied in order to treat the spin-orbit interaction correctly, following previous work done in the fieldof the two-dimensional electron gas. Together with ground state energies, also numerical results for density and spin-density profiles are given.

cond-mat.supr-con↗

arXiv2010

Spin-orbit excitations of quantum wells

Confinement asymmetry effects on the photoabsorption of a quantum well are discussed by means of a sum-rules approach using a Hamiltonian including a Rashba spin-orbt coupling. We show that while the strength of the excitation is zero when the spin-orbit coupling is neglected, the inclusion of the spin-orbit interaction gives rise to a non zero strength and mean excitation energy in the far-infrared region. A simple expression for these quantities up to the second order in the Rashba parameter was derived. The effect of two-body Coulomb interaction is then studied by means of a Quantum Monte Carlo calculation, showing that electron-electron correlations induce only a small deviation from the independent particle model result.

cond-mat.supr-con↗

arXiv2010

Puckering Free Energy of Pyranoses Using a Combined Metadynamics-Umbrella Sampling Approach

We present the results of a combined metadynamics-umbrella sampling investigation of the puckered conformers of pyranoses described using the gromos 45a4 force field. The free energy landscape of Cremer-Pople puckering coordinates has been calculated for the whole series of alpha and beta aldohexoses. We show that the 45a4 force field parameters fail in reproducing proper free energy differences between chair conformers for many of the inspected monosaccharides. In the extreme cases of galactose, mannose and allose, the experimentally non-detectable inverted chair conformers become even substantially populated. The opposite behavior is observed in the case of idose, which is the only experimentally known aldohexose that shows equilibrium between chair and inverted chair. We suggest a modification to the gromos 45a4 parameter set, which improves considerably the accordance of simulation results with theoretical and experimental estimates of puckering free energies.

physics.chem-ph↗

arXiv2010

Microscopic calculation of the equation of state of nuclear matter and neutron star structure

We present results for neutron star models constructed with a new equation of state for nuclear matter at zero temperature. The ground state is computed using the Auxiliary Field Diffusion Monte Carlo (AFDMC) technique, with nucleons interacting via a semi-phenomenological Hamiltonian including a realistic two-body interaction. The effect of many-body forces is included by means of additional density-dependent terms in the Hamiltonian. In this letter we compare the properties of the resulting neutron-star models with those obtained using other nuclear Hamiltonians, focusing on the relations between mass and radius, and between the gravitational mass and the baryon number.

nucl-th↗

arXiv2009

Ab-initio Dynamics of Rare Thermally Activated Reactions

We introduce a framework to investigate ab-initio the dynamics of rare thermally activated reactions. The electronic degrees of freedom are described at the quantum-mechanical level in the Born-Oppenheimer approximation, while the nuclear degrees of freedom are coupled to a thermal bath, through a Langevin equation. This method is based on the path integral representation for the stochastic dynamics and yields the time evolution of both nuclear and electronic degrees of freedom, along the most probable reaction pathways, without spending computational time to explore metastable states. This approach is very efficient and allows to study thermally activated reactions which cannot be simulated using ab-initio molecular dynamics techniques. As a first illustrative application, we characterize the dominant pathway in the cyclobutene to butadiene reaction.

cond-mat.mes-hall↗