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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records

Incorporating Brueckner-Hartree-Fock correlations in energy density functionals

Recently, a microscopically motivated nuclear energy density functional was derived by applying the density-matrix expansion to the Hartree-Fock (HF) energy obtained from long-range chiral effective-field theory two- and three-nucleon interactions. However, the HF approach cannot account for all many-body correlations. One class of correlations is included by Brueckner-Hartree-Fock (BHF) theory, which gives an improved definition of the one-body HF potential by replacing the interaction by a reaction matrix G. In this paper, we find that the difference between the G matrix and the similarity renormalization group evolved nucleon-nucleon potential V SRG can be well accounted for by a truncated series of contact terms. This is consistent with renormalization-group decoupling generating a series of counterterms as short-distance physics is integrated out. Here, the coefficients C n of the power series expansion Σ C n q n for the counterterms are examined for two potentials at different renormalization-group resolutions and at a range of densities. The success of this expansion for G–V SRG means we can apply the density-matrix expansion at the HF level with low-momentum interactions and density-dependent zero-range interactions to model BHF correlations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Recent Progress in Shell-Model Calculations for pfg-shell Nuclei

The structure of upper pf-shell nuclei is studied by the nuclear shell model, taking a model space consisting of four spherical single-particle orbits p{sub 3/2}, f{sub 5/2}, p{sub 1/2} and g{sub 9/2}. The effective interaction JUN45 is used, which is obtained by modifying empirically the renormalized G-matrix interaction. The oblate-prolate shape coexistence in {sup 68}Se is predicted consistently with the experimental observations, indicating the applicability of the shell model to the cases with moderate deformation. The calculated high-spin band structure highlights the important role played by the g{sub 9/2} orbit. The appearance of the j{sub p}-j{sub n} multiplets in {sup 88}Y is successfully described except for a few cases such as the 1{sub 1}{sup +} state, suggesting the good property of the effective proton-neutron interaction inherited from the renormalized G-matrix.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Distributed non-equilibrium Green’s function algorithms for the simulation of nanoelectronic devices with scattering

Through the non-equilibrium Green’s function (NEGF) formalism, quantum-scale device simulation can be performed with the inclusion of electron-phonon scattering. Yet, the simulation of realistically sized devices under the NEGF formalism typically requires prohibitive amounts of memory and computation time. Two of the most demanding computational problems for NEGF simulation involve mathematical operations with structured matrices called semiseparable matrices. In this work, we present parallel approaches for these computational problems which allow for efficient distribution of both memory and computation based upon the underlying device structure. This is vital when simulating realistically sized devices due to the aforementioned computational burdens. First, we consider determining a distributed compact representation for the retarded Green’s function matrix G R . This compact representation is exact and allows for any entry in the matrix to be generated through the inherent semiseparable structure. The second parallel operation allows for the computation of electron density and current characteristics for the device. Specifically, matrix products between the distributed representation for the semiseparable matrix G R and the self-energy scattering terms in Σ < produce the less-than Green’s function G < . As an illustration of the computational efficiency of our approach, we stably generate the mobility for nanowires with cross-sectional sizes as large as 4.5 nm, assuming an atomistic model with scattering.

47 OTHER INSTRUMENTATION↗

Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation

Quantum dynamics simulations require prior knowledge of the potential energy surface as well as the kinetic energy operator. Typically, they are evaluated in a low-dimensional subspace of the full configuration space of the molecule as its dimensionality increases proportional to the number of atoms. This entails the challenge to find the most suitable subspace. We present an approach to design specially adapted reactive coordinates spanning this subspace. In addition to the essential geometric changes, these coordinates take into account the relaxation of the non-reactive coordinates without the necessity of performing geometry optimizations at each grid point. The method is demonstrated for an ultrafast photoinduced bond cleavage in a commonly used organic precursor for the generation of electrophiles. The potential energy surfaces for the reaction as well as the Wilson G-matrix as part of the kinetic energy operator are shown for a complex chemical reaction, both including the relaxation of the non-reactive coordinates on equal footing. A microscopic interpretation of the shape of the G-matrix elements allows to analyze the impact of the non-reactive coordinates on the kinetic energy operator. Additionally, we compare quantum dynamics simulations with and without the relaxation of the non-reactive coordinates included in the kinetic energy operator to demonstrate its influence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analyzing power for proton elastic scattering from the neutron-rich {sup 6}He nucleus

Vector analyzing power for the proton-{sup 6}He elastic scattering at 71 MeV/nucleon has been measured for the first time, with a newly developed polarized proton solid target, which works at a low magnetic field of 0.09 T. The results are found to be incompatible with a t-matrix folding model prediction. Comparisons of the data with g-matrix folding analyses clearly show that the vector analyzing power is sensitive to the nuclear structure model used in the reaction analysis. The {alpha}-core distribution in {sup 6}He is suggested to be a possible key for understanding the nuclear structure sensitivity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

7D-folding integral in a density-dependent microscopic optical model potential for nucleon-nucleus scattering

Microscopic optical model potentials, based on density-dependent effective interactions, involve multidimensional integrals to account for the full Fermi motion of the target struck nucleon throughout the nucleus. If a spherical matter distribution is assumed, then each matrix element of the optical potential requires the evaluation of seven-dimensional integrals. In this work we provide a full account of these integrals, retaining the genuine off-shell structure of the nucleon-nucleon effective interaction. The evaluation is based on the asymptotic separation of the optical model potential for nucleon-nucleus scattering in momentum space, where the potential is split into a free t-matrix contribution and another which depends exclusively on the gradient of the density-dependent g matrix. The calculated potentials, based on the Paris nucleon-nucleon (NN) potential, are applied to proton elastic scattering from {sup 16}O and {sup 90}Zr at beam energies between 30 and 65 MeV. The results were compared with two approximations to the unabridged expression, revealing moderate differences among their scattering observables. When comparing with results based on the Argonne v{sub 18} NNpotential, these differences appear smaller than those attainable by the choice of the internucleon potential.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Shell model calculation for Te and Sn isotopes in the vicinity of {sup 100}Sn

New Shell Model calculations for even-even isotopes {sup 104-108}Sn and {sup 106,108}Te, in the vicinity of {sup 100}Sn have been performed. The calculations have been carried out using the windows version of NuShell-MSU. The two body matrix elements TBMEs of the effective interaction between valence nucleons are obtained from the renormalized two body effective interaction based on G-matrix derived from the CD-bonn nucleon-nucleon potential. The single particle energies of the proton and neutron valence spaces orbitals are defined from the available spectra of lightest odd isotopes of Sb and Sn respectively.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Nuclear matter at high density: Phase transitions, multiquark states, and supernova outbursts

Phase transition from hadronic matter to quark-gluon matter is discussed for various regimes of temperature and baryon number density. For small and medium densities, the phase transition is accurately described in the framework of the Field Correlation Method, whereas at high density predictions are less certain and leave room for the phenomenological models. We study formation of multiquark states (MQS) at zero temperature and high density. Relevant MQS components of the nuclear matter can be described using a previously developed formalism of the quark compound bags (QCB). Partialwave analysis of nucleon-nucleon scattering indicates the existence of 6QS which manifest themselves as poles of P matrix. In the framework of the QCB model, we formulate a self-consistent system of coupled equations for the nucleon and 6QS propagators in nuclear matter and the G matrix. The approach provides a link between high-density nuclear matter with the MQS components and the cumulative effect observed in reactions on the nuclei, which requires the admixture of MQS in the wave functions of nuclei kinematically. 6QS determines the natural scale of the density for a possible phase transition into theMQS phase of nuclear matter. Such a phase transition can lead to dynamic instability of newly born protoneutron stars and dramatically affect the dynamics of supernovae. Numerical simulations show that the phase transition may be a good remedy for the triggering supernova explosions in the spherically symmetric supernovamodels. A specific signature of the phase transition is an additional neutrino peak in the neutrino light curve. For a Galactic core-collapse supernova, such a peak could be resolved by the present neutrino detectors. The possibility of extracting the parameters of the phase of transition from observation of the neutrino signal is discussed also.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Neutrinoless double-{beta} decay of {sup 150}Nd accounting for deformation

A microscopic state-of-the-art calculation of the nuclear matrix element for neutrinoless double-{beta} decay of {sup 150}Nd with an account for nuclear deformation is performed. The proton-neutron quasiparticle random phase approximation (QRPA) with a realistic residual interaction [the Brueckner G matrix derived from the charge-dependent Bonn (Bonn-CD) nucleon-nucleon potential] is used as the underlying nuclear structure model. The present calculated matrix element is suppressed by about 40% as compared with our previous QRPA result for {sup 150}Nd obtained with neglect of deformation. By making use of this newest nuclear matrix element, one may conclude that neutrinoless double-{beta} decay of {sup 150}Nd, to be measured soon by the SNO+ collaboration, provides one of the best probes of the Majorana neutrino mass.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

On the neutrinoless double β{sup +}/EC decays

The neutrinoless double positron-emission/electron-capture (0νβ{sup +}/EC) decays are studied for the magnitudes of the involved nuclear matrix elements (NMEs). Decays to the ground state, 0{sub gs}{sup +}, and excited 0{sup +} states are discussed. The participant many-body wave functions are evaluated in the framework of the quasiparticle random-phase approximation (QRPA). Effective, G-matrix-derived nuclear forces are used in realistic single-particle model spaces. The channels β{sup +}β{sup +}, β{sup +}EC, and the resonant neutrinoless double electron capture (R0νECEC) are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Neutrinoless double-{beta} decay of deformed nuclei within quasiparticle random-phase approximation with a realistic interaction

In this paper a microscopic approach to calculation of the nuclear matrix element M{sup 0{nu}} for neutrinoless double-{beta} decay with an account for nuclear deformation is presented in length and applied for {sup 76}Ge, {sup 150}Nd, and {sup 160}Gd. The proton-neutron quasiparticle random-phase approximation with a realistic residual interaction (the Brueckner G matrix derived from the charge-depending Bonn nucleon-nucleon potential) is used as the underlying nuclear structure model. The effects of the short-range correlations and the quenching of the axial vector coupling constant g{sub A} are analyzed. The results suggest that neutrinoless double-{beta} decay of {sup 150}Nd, to be measured soon by the SNO+ Collaboration, may provide one of the best probes of the Majorana neutrino mass. This confirms our preliminary conclusion in Fang et al. [Phys. Rev. C 82, 051301(R) (2010)].

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Maximum mass of neutron stars with quark matter core

We propose a new strategy to construct the equation of state (EOS) for neutron stars (NSs) with hadron-quark (H-Q) phase transition, by considering three density-regions. We supplement the EOS at H-Q region, very uncertain due to the confinement-deconfinement problems, by sandwitching in between and matching to the relatively 'well known' EOSs, i.e., the EOS at lower densities (H-phase up to several times nuclear density, calculated from a G-matrix approach) and that at ultra high densities (Q-phase, form a view of asymptotic freedom). Here, as a first step, we try a simple case and discuss the maximum mass of NSs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Half-lives of N = 126 Isotones and the r-Process

Beta decays of N = 126 isotones are studied by shell model calculations. Both the Gamow-Teller (GT) and first-forbidden (FF) transitions are taken into account to evaluate the half-lives of the isotones (Z = 64-72) with the use of shell model interactions based on G-matrix. The FF transitions are found to be important to reduce the half-lives by twice to several times of those obtained by the GT contributions only. Possible implications of the short half-lives of the waiting point nuclei on the r-process nucleosynthesis during the supernova explosions are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Brueckner-AMD Study of Light Nuclei

We applied the Brueckner theory to the Antisymmetrized Molecular Dynamics (AMD) and examined the reliability of the AMD calculations based on realistic nuclear interactions. In this method, the Bethe-Goldstone equation in the Brueckner theory is solved for every nucleon pair described by wave packets of AMD, and the G-matrix is calculated with single-particle orbits in AMD self-consistently. We apply this framework to not only {alpha}-nuclei but also N{ne}Z nuclei with A{approx}10. It is confirmed that these results present the description of reasonable cluster structures and energy-level schemes comparable with the experimental ones in light nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Deformation effect on total reaction cross sections for neutron-rich Ne isotopes

The isotope dependence of measured reaction cross sections in the scattering of {sup 28-32}Ne isotopes from a {sup 12}C target at 240 MeV/nucleon is analyzed by the double-folding model with the Melbourne g matrix. The density of the projectile is calculated by the mean-field model with the deformed Woods-Saxon potential. The deformation is evaluated by antisymmetrized molecular dynamics. The deformation of the projectile enhances calculated reaction cross sections to the measured values.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The Pion and Relativistic chiral mean field model for finite nuclei

The pion plays an important role in a nucleus. Until now, its effect was treated in terms of the Brueckner theory in nuclear matter through the G-matrix effective interaction. The difficulty of handling the pion exchange interaction in a finite nucleus is through the strong tensor interaction due to the pion exchange. The tensor optimized shell model (TOSM) together with the unitary correlation operator method (UCOM) was demonstrated to provide a quantitative account of tensor correlation in a finite nucleus. We discuss in this paper the recently developed relativistic chiral mean field model for finite nuclei by taking the concept of TOSM and UCOM.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Microscopic description of proton scattering at 295 MeV from Pb isotopes

Microscopic analysis of the recently reported 295-MeV-proton scattering data from Pb isotopes and {sup 58}Ni is presented within the framework of the Brueckner-Hartree-Fock theory. The effective interaction (g matrix) has been calculated using three Hamiltonians with Urbana v-14, Argonne v-18, and Ried93 internucleon potentials. The microscopic optical potential is calculated by folding the effective interactions over nucleon density distributions obtained in the relativistic mean field framework. The Argonne v-18 and Ried93 interactions have been used for the first time to calculate the nucleon-nucleus optical potential. The calculations reproduce the experiment well thus revalidating the use of microscopic optical potential in such analyses.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Double beta decays of {sup 106}Cd

The two-neutrino (2{nu}2{beta}) and neutrinoless (0{nu}2{beta}) double beta decays of {sup 106}Cd are studied for the transitions to the ground state 0{sub gs}{sup +} and 0{sup +} and 2{sup +} excited states in {sup 106}Pd by using realistic many-body wave functions calculated in the framework of the quasiparticle random-phase approximation. Effective, G-matrix-derived nuclear forces are used in realistic single-particle model spaces. All the possible channels, {beta}{sup +}{beta}{sup +}, {beta}{sup +}EC, and ECEC, are discussed for both the 2{nu}2{beta} and 0{nu}2{beta} decays. The associated half-lives are computed and particular attention is devoted to the study of the detectability of the resonant neutrinoless double electron capture (R0{nu}ECEC) process in {sup 106}Cd. The calculations of the present article constitute the thus far most complete and up-to-date investigation of the double-beta-decay properties of {sup 106}Cd.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗