arXiv subjects

R. Rodríguez-Guzmán

Publications and source records attributed to R. Rodríguez-Guzmán.

32 records · Page 2Linked to original sources

arXiv2017

Structure of krypton isotopes within the interacting boson model derived from the Gogny energy density functional

The evolution and coexistence of the nuclear shapes as well as the corresponding low-lying collective states and electromagnetic transition rates are investigated along the Krypton isotopic chain within the framework of the interacting boson model (IBM). The IBM Hamiltonian is determined through mean-field calculations based on the several parametrizations of the Gogny energy density functional and the relativistic mean-field Lagrangian. The mean-field energy surfaces, as functions of the axial $β$ and triaxial $γ$ quadrupole deformations, are mapped onto the expectation value of the interacting-boson Hamiltonian that explicitly includes the particle-hole excitations. The resulting boson Hamiltonian is then used to compute low-energy excitation spectra as well as E2 and E0 transition probabilities for $^{70-100}$Kr. Our results point to a number of examples of the prolate-oblate shape transitions and coexistence both on the neutron-deficient and neutron-rich sides. A reasonable agreement with the available experimental data is obtained for the considered nuclear properties.

nucl-th↗

arXiv2017

Description of odd-mass nuclei within the interacting boson-fermion model based on the Gogny energy density functional

Spectroscopic properties of odd-mass nuclei are studied within the framework of the interacting boson-fermion model (IBFM) with parameters based on the Hartree-Fock-Bogoliubov (HFB) approximation. The parametrization D1M of the Gogny energy density functional (EDF) has been used at the mean-field level to obtain the deformation energy surfaces for the considered nuclei in terms of the quadrupole deformations ($β,γ$). In addition to the energy surfaces, both single particle energies and occupation probabilities have been used as a microscopic input for building the IBFM Hamiltonian. Only three strength parameters for the particle-boson-core coupling are fitted to experimental spectra. The IBFM Hamiltonian is then used to compute the energy spectra and electromagnetic transition rates for selected odd-mass Eu and Sm nuclei as well as for $^{195}$Pt and $^{195}$Au. A reasonable agreement with the available experimental data is obtained for the considered odd-mass nuclei.

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arXiv2017

Structural evolution in germanium and selenium nuclei within the mapped interacting boson model based on the Gogny energy density functional

The shape transitions and shape coexistence in the Ge and Se isotopes are studied within the interacting boson model (IBM) with the microscopic input from the self-consistent mean-field calculation based on the Gogny-D1M energy density functional. The mean-field energy surface as a function of the quadrupole shape variables $β$ and $γ$, obtained from the constrained Hartree-Fock-Bogoliubov method, is mapped onto the expectation value of the IBM Hamiltonian with configuration mixing in the boson condensate state. The resultant Hamiltonian is used to compute excitation energies and electromagnetic properties of the selected nuclei $^{66-94}$Ge and $^{68-96}$Se. Our calculation suggests that many nuclei exhibit $γ$ softness. Coexistence between prolate and oblate, as well as between spherical and $γ$-soft, shapes is also observed. The method provides a reasonable description of the observed systematics of the excitation energy of the low-lying energy levels and transition strengths for nuclei below the neutron shell closure $N=50$, and provides predictions on the spectroscopy of neutron-rich Ge and Se isotopes with $52\leq N\leq 62$, where data are scarce or not available.

nucl-th↗

arXiv2016

Structural evolution in $A\approx 100$ nuclei within the mapped interacting boson model based on the Gogny energy density functional

The structure of even-even neutron-rich Ru, Mo, Zr and Sr nuclei in the $A\approx 100$ mass region is studied within the interacting boson model (IBM) with microscopic input from the self-consistent mean-field approximation based on the Gogny-D1M energy density functional. The deformation energy surface in the quadrupole deformation space $(β,γ)$, computed within the constrained Hartree-Fock-Bogoliubov framework, is mapped onto the expectation value of the appropriately chosen IBM Hamiltonian with configuration mixing in the boson condensate state. The mapped IBM Hamiltonian is used to study the spectroscopic properties of $^{98-114}$Ru, $^{96-112}$Mo, $^{94-110}$Zr and $^{92-108}$Sr. Several cases of $γ$-soft behavior are predicted in Ru and Mo nuclei while a pronounced coexistence between strongly-prolate and weakly-oblate deformed shapes is found for Zr and Sr nuclei. The method describes well the evolution of experimental yrast and non-yrast states as well as selected $B$(E2) transition probabilities.

nucl-th↗

arXiv2015

Spectroscopy of quadrupole and octupole states in rare-earth nuclei from a Gogny force

Collective quadrupole and octupole states are described in a series of Sm and Gd isotopes within the framework of the interacting boson model (IBM), whose Hamiltonian parameters are deduced from mean field calculations with the Gogny energy density functional. The link between both frameworks is the ($β_2β_3$) potential energy surface computed within the Hartree-Fock-Bogoliubov framework in the case of the Gogny force. The diagonalization of the IBM Hamiltonian provides excitation energies and transition strengths of an assorted set of states including both positive and negative parity states. The resultant spectroscopic properties are compared with the available experimental data and also with the results of the configuration mixing calculations with the Gogny force within the generator coordinate method (GCM). The structure of excited $0^{+}$ states and its connection with double octupole phonons is also addressed. The model is shown to describe the empirical trend of the low-energy quadrupole and octupole collective structure fairly well, and turns out to be consistent with GCM results obtained with the Gogny force.

nucl-th↗

arXiv2015

Evolution of E2 transition strength in deformed hafnium isotopes from new measurements on $^{172}$Hf, $^{174}$Hf, and $^{176}$Hf

The available data for E2 transition strengths in the region between neutron-deficient Hf and Pt isotopes are far from complete. More and precise data are needed to enhance the picture of structure evolution in this region and to test state-of-the-art nuclear models. In a simple model, the maximum collectivity is expected at the middle of the major shell. However, for actual nuclei, this picture may no longer be the case, and one should use a more realistic nuclear-structure model. We address this point by studying the spectroscopy of Hf. We remeasure the 2^+_1 half-lives of 172,174,176Hf, for which there is some disagreement in the literature. The main goal is to measure, for the first time, the half-lives of higher-lying states of the rotational band. The new results are compared to a theoretical calculation for absolute transition strengths. The half-lives were measured using γ-γand conversion-electron-γdelayed coincidences with the fast timing method. For the determination of half-lives in the picosecond region, the generalized centroid difference method was applied. For the theoretical calculation of the spectroscopic properties, the interacting boson model is employed, whose Hamiltonian is determined based on microscopic energy-density functional calculations. The measured 2^+_1 half-lives disagree with results from earlier γ-γfast timing measurements, but are in agreement with data from Coulomb excitation experiments and other methods. Half-lives of the 4^+_1 and 6^+_1 states were measured, as well as a lower limit for the 8^+_1 states. We show the importance of the mass-dependence of effective boson charge in the description of E2 transition rates in chains of nuclei. It encourages further studies of the microscopic origin of this mass dependence. New data on transition rates in nuclei from neighboring isotopic chains could support these studies.

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arXiv2014

Polyradical character and spin frustration in fullerene molecules: An ab initio non-collinear Hartree--Fock study

Most {\em ab initio} calculations on fullerene molecules have been carried out based on the paradigm of the Hückel model. This is consistent with the restricted nature of the independent-particle model underlying such calculations, even in single-reference-based correlated approaches. On the other hand, previous works on some of these molecules using model Hamiltonians have clearly indicated the importance of short-range inter-atomic spin-spin correlations. In this work, we consider {\em ab initio} non-collinear Hartree--Fock (HF) solutions for representative fullerene systems: the bowl, cage, ring, and pentagon isomers of C$_{20}$, and the larger C$_{30}$, C$_{36}$, C$_{60}$, C$_{70}$, and C$_{84}$ fullerene cages. In all cases but the ring we find that the HF minimum corresponds to a truly non-collinear solution with a torsional spin density wave. Optimized geometries at the generalized HF (GHF) level lead to fully symmetric structures, even in those cases where Jahn-Teller distortions have been previously considered. The nature of the GHF solutions is consistent with the $π$-electron space becoming polyradical in nature: each $p$-orbital remains effectively singly occupied. The spin frustration, induced by the pentagon rings in an otherwise anti-ferromagnetic background, is minimized at the HF level by aligning the spins in non-collinear arrangements. The long-range magnetic ordering observed is reminiscent of the character of broken symmetry HF solutions in polyacene systems.

physics.chem-ph↗

arXiv2014

Variational description of the ground state of the repulsive two-dimensional Hubbard model in terms of nonorthogonal symmetry-projected Slater determinants

The few determinant (FED) methodology, introduced in our previous works for 1D lattices, is here adapted for the repulsive two-dimensional Hubbard model at half-filling and with finite doping fractions. Within this configuration mixing scheme, a given ground state with well defined spin and space group quantum numbers, is expanded in terms of a nonorthogonal symmetry-projected basis determined through chains of variation-after projection calculations. The results obtained for the ground state and correlation energies of half-filled and doped 4$\times$4, 6$\times$6, 8$\times$8, and 10$\times$10 lattices, as well as momentum distributions and spin-spin correlation functions in small lattices, compare well with those obtained using other state-of-the-art approximations. The structure of the intrinsic determinants resulting from the variational strategy is interpreted in terms of defects that encode information on the basic units of quantum fluctuations in the considered 2D systems. The varying nature of the underlying quantum fluctuations, reflected in a transition to a stripe regime for increasing onsite repulsions, is discussed using the intrinsic determinants belonging to a 16$\times$4 lattice with 56 electrons. Such a transition is further illustrated by computing spin-spin and charge-charge correlation functions with the corresponding multireference FED wave functions. In good agreement with previous studies, the analysis of the pairing correlation functions reveals a weak enhancement of the extended $s$-wave and d$_{x^2-y^2}$ pairing modes. Given the quality of results here reported together with those previously obtained for 1D lattices and the parallelization properties of the FED scheme, we believe that symmetry projection techniques are very well suited for building ground state wave functions of correlated electronic systems, regardless of their dimensionality.

cond-mat.str-el↗

arXiv2014

Multi-reference symmetry-projected variational approximation for the ground state of the doped one-dimensional Hubbard model

A multi-reference configuration mixing scheme is used to describe the ground state, characterized by well defined spin and space group symmetry quantum numbers as well as doping fractions $N_{e}/N_{sites}$, of one dimensional Hubbard lattices with nearest-neighbor hopping and periodic boundary conditions. Within this scheme, each ground state is expanded in a given number of nonorthogonal and variationally determined symmetry-projected configurations. The results obtained for the ground state and correlation energies of half-filled and doped lattices with 30, 34 and 50 sites, compare well with the exact Lieb-Wu solutions as well as with the ones obtained with other state-of-the-art approximations. The structure of the intrinsic symmetry-broken determinants resulting from the variational procedure is interpreted in terms of solitons whose translational and breathing motions can be regarded as basic units of quantum fluctuations. It is also shown that in the case of doped 1D lattices, a part of such fluctuations can also be interpreted in terms of polarons. In addition to momentum distributions, both spin-spin and density-density correlation functions are studied as functions of doping. The spectral functions and density of states, computed with an ansatz whose quality can be well-controlled by the number of symmetry-projected configurations used to approximate the $N_{e} \pm 1$ electron systems, display features beyond a simple quasiparticle distribution, as well as spin-charge separation trends.

cond-mat.str-el↗

arXiv2014

Symmetry-projected Wave Functions in Quantum Monte Carlo Calculations

We consider symmetry-projected Hartree--Fock trial wave functions in constrained-path Monte Carlo (CPMC) calculations. Previous CPMC calculations have mostly employed Hartree--Fock (HF) trial wave functions, restricted or unrestricted. The symmetry-projected HF approach results in a hierarchy of wave functions with increasing quality: the more symmetries that are broken and restored in a self-consistent manner, the higher the quality of the trial wave function. This hierarchy is approximately maintained in CPMC calculations: the accuracy in the energy increases and the statistical variance decreases when further symmetries are broken and restored. Significant improvement is achieved in CPMC with the best symmetry-projected trial wave functions over those from simple HF. We analyze and quantify the behavior using the two-dimensional repulsive Hubbard model as an example. In the sign-problem-free region, where CPMC can be made exact but a constraint is deliberately imposed here, spin-projected wave functions remove the constraint bias. Away from half-filling, spatial symmetry restoration in addition to that of the spin lead to highly accurate results from CPMC. Since the computational cost of symmetry-projected HF trial wave functions in CPMC can be made to scale algebraically with system size, this provides a potentially general approach for accurate calculations in many-fermion systems.

cond-mat.str-el↗

arXiv2013

Excited electronic states from a variational approach based on symmetry-projected Hartree--Fock configurations

Recent work from our research group has demonstrated that symmetry-projected Hartree--Fock (HF) methods provide a compact representation of molecular ground state wavefunctions based on a superposition of non-orthogonal Slater determinants. The symmetry-projected ansatz can account for static correlations in a computationally efficient way. Here we present a variational extension of this methodology applicable to excited states of the same symmetry as the ground state. Benchmark calculations on the C$_2$ dimer with a modest basis set, which allows comparison with full configuration interaction results, indicate that this extension provides a high quality description of the low-lying spectrum for the entire dissociation profile. We apply the same methodology to obtain the full low-lying vertical excitation spectrum of formaldehyde, in good agreement with available theoretical and experimental data, as well as to a challenging model $C_{2v}$ insertion pathway for BeH$_2$. The variational excited state methodology developed in this work has two remarkable traits: it is fully black-box and will be applicable to fairly large systems thanks to its mean-field computational cost.

physics.chem-ph↗

arXiv2013

Multi-component symmetry-projected approach for molecular ground state correlations

The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a multi-component, systematically-improvable approach, that accounts for all ground state correlations. Our approach is based on linear combinations of symmetry-projected configurations built out of a set of non-orthogonal, variationally optimized determinants. The resulting wavefunction preserves the symmetries of the original Hamiltonian even though it is written as a superposition of deformed (broken-symmetry) determinants. We show how short expansions of this kind can provide a very accurate description of the electronic structure of simple chemical systems such as the nitrogen and the water molecules, along the entire dissociation profile. In addition, we apply this multi-component symmetry-projected approach to provide an accurate interconversion profile among the peroxo and bis($μ$-oxo) forms of [Cu$_2$O$_2$]$^{2+}$, comparable to other state-of-the-art quantum chemical methods.

cond-mat.str-el↗

arXiv2013

Multi-reference symmetry-projected variational approaches for ground and excited states of the one-dimensional Hubbard model

We present a multi-reference configuration mixing scheme for describing ground and excited states, with well defined spin and space group symmetry quantum numbers, of the one-dimensional Hubbard model with nearest-neighbor hopping and periodic boundary conditions. Within this scheme, each state is expanded in terms of non-orthogonal and variationally determined symmetry-projected configurations. The results for lattices up to 30 and 50 sites compare well with the exact Lieb-Wu solutions as well as with results from other state-of-the-art approximations. In addition to spin-spin correlation functions in real space and magnetic structure factors, we present results for spectral functions and density of states computed with an ansatz whose quality can be well-controlled by the number of symmetry-projected configurations used to approximate the systems with $N_{e}$ and $N_{e} \pm 1$ electrons. The intrinsic symmetry-broken determinants resulting from the variational calculations have rich structures in terms of defects that can be regarded as basic units of quantum fluctuations. Given the quality of the results here reported, as well as the parallelization properties of the considered scheme, we believe that symmetry-projection techniques, which have found ample applications in nuclear structure physics, deserve further attention in the study of low-dimensional correlated many-electron systems.

cond-mat.str-el↗

arXiv2012

Symmetry-projected variational approach for ground and excited states of the two-dimensional Hubbard model

We present a symmetry-projected configuration mixing scheme to describe ground and excited states, with well defined quantum numbers, of the two-dimensional Hubbard model with nearestneighbor hopping and periodic boundary conditions. Results for the half-filled 2{\times}4, 4{\times}4, and 6{\times}6 lattices, as well as doped 4 {\times} 4 systems, compare well with available results, both exact and from other state-of-the-art approximations. We report spectral functions and density of states obtained from a well-controlled ansatz for the (Ne {\pm} 1)-electron system. Symmetry projected methods have been widely used for the many-body nuclear physics problem but have received little attention in the solid state community. Given their relatively low (mean-field) computational cost and the high quality of results here reported, we believe that they deserve further scrutiny.

cond-mat.str-el↗