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At least 1,639 records · Page 91

Monte Carlo calculation and verification of the geometrical factors for the NPDGamma experiment

The NPDGamma experiment measures the parity-violating asymmetry in gamma-ray emission in the capture of polarized neutrons on liquid parahydrogen. The sensitivity to the asymmetry for each detector in the array is used as a parameter in the extraction of the physics asymmetry from the measured data. The detector array is approximately cylindrically symmetric around the target and a step-wise sinusoidal function has been used for the sensitivity in the previous iteration of the NPDGamma experiment, but deviations from cylindrical symmetry necessitate the use of a Monte Carlo model to determine corrections to the geometrical factors. For the calculations, source code modifications to MCNPX were done in order to calculate the sensitivity of each cesium iodide detector to the physics asymmetry. We describe the MCNPX model and results from calculations and how the results are validated through measurement of the parity violating asymmetry of gamma-rays from neutron capture on chlorine.

Grammer, K. B.↗

Approximate analytic solutions to coupled nonlinear Dirac equations

Here, we consider the coupled nonlinear Dirac equations (NLDEs) in 1+11+1 dimensions with scalar–scalar self-interactions g 1 2 /2($\bar{ψ}$ψ) 2 + g 2 2 /2($\bar{Φ}$Φ) 2 + g 2 3 ($\bar{ψ}$ψ)($\bar{Φ}$Φ) as well as vector–vector interactions g 1 2 /2($\bar{ψ}$γμψ)($\bar{ψ}$γμψ) + g 2 2 /2($\bar{Φ}$γμΦ)($\bar{Φ}$γμΦ) + g 2 3 ($\bar{ψ}$γμψ)($\bar{Φ}$γμΦ). Writing the two components of the assumed rest frame solution of the coupled NLDE equations in the form ψ=e –iω1t R 1 cosθ,R 1 sinθΦ=e –iω2t R 2 cosη,R 2 sinη, and assuming that θ(x),η(x) have the same functional form they had when g3 = 0, which is an approximation consistent with the conservation laws, we then find approximate analytic solutions for Ri(x) which are valid for small values of g 3 2 /g 2 2 and g 3 2 /g 1 2 . In the nonrelativistic limit we show that both of these coupled models go over to the same coupled nonlinear Schrödinger equation for which we obtain two exact pulse solutions vanishing at x → ±∞.

97 MATHEMATICS AND COMPUTING↗

Many-body Green’s function theory for electron-phonon interactions: The Kadanoff-Baym approach to spectral properties of the Holstein dimer

We present a Kadanoff-Baym formalism to study time-dependent phenomena for systems of interacting electrons and phonons in the framework of many-body perturbation theory. The formalism takes correctly into account effects of the initial preparation of an equilibrium state and allows for an explicit time-dependence of both the electronic and phononic degrees of freedom. The method is applied to investigate the charge neutral and non-neutral excitation spectra of a homogeneous, two-site, two-electron Holstein model. This is an extension of a previous study of the ground state properties in the Hartree (H), partially self-consistent Born (Gd) and fully self-consistent Born (GD) approximations published in Säkkinen et al. [J. Chem. Phys. 143, 234101 (2015)]. Here, the homogeneous ground state solution is shown to become unstable for a sufficiently strong interaction while a symmetry-broken ground state solution is shown to be stable in the Hartree approximation. Signatures of this instability are observed for the partially self-consistent Born approximation but are not found for the fully self-consistent Born approximation. By understanding the stability properties, we are able to study the linear response regime by calculating the density-density response function by time-propagation. This amounts to a solution of the Bethe-Salpeter equation with a sophisticated kernel. The results indicate that none of the approximations is able to describe the response function during or beyond the bipolaronic crossover for the parameters investigated. Overall, we provide an extensive discussion on when the approximations are valid and how they fail to describe the studied exact properties of the chosen model system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A comparison of QTP functionals against coupled-cluster methods for EAs of small organic molecules

EA-EOM-CCSD electron affinities and LUMO energies of various Kohn–Sham density functional theory (DFT) methods are calculated for an a priori IP benchmark set of 64 small, closed-shell molecules. The purpose of these calculations was to investigate whether the QTP KS-DFT functionals can emulate EA-EOM-CC with only a mean-field approximation. We show that the accuracy of DFT—relative to CCSD—improves significantly when elements of correlated orbital theory are introduced into the parameterization to define the QTP family of functionals. In particular, QTP(02), which has only a single range separation parameter, provides results accurate to a MAD of <0.15 eV for the whole set of 64 molecules compared to EA-EOM-CCSD, far exceeding the results from the non-QTP family of density functionals.

Chemistry↗

Optimization of an exchange-correlation density functional for water

We describe a method, that we call data projection onto parameter space (DPPS), to optimize an energy functional of the electron density, so that it reproduces a dataset of experimental magnitudes. Our scheme, based on Bayes theorem, constrains the optimized functional not to depart unphysically from existing ab initio functionals. The resulting functional maximizes the probability of being the “correct” parameterization of a given functional form, in the sense of Bayes theory. The application of DPPS to water sheds new light on why density functional theory has performed rather poorly for liquid water, on what improvements are needed, and on the intrinsic limitations of the generalized gradient approximation to electron exchange and correlation. Finally, we present tests of our water-optimized functional, that we call vdW-DF-w, showing that it performs very well for a variety of condensed water systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Measuring neutrino mass imprinted on the anisotropic galaxy clustering

The anisotropic galaxy clustering of large scale structure observed by the Baryon Oscillation Spectroscopic Survey Data Release 11 is analyzed to probe the sum of neutrino masses in the small m {sub ν} ∼< 1 eV limit in which the early broadband shape determined before the last scattering surface is immune from the variation of m {sub ν}. The signature of m {sub ν} is imprinted on the altered shape of the power spectrum at later epoch, which provides an opportunity to access the non-trivial m {sub ν} through the measured anisotropic correlation function in redshift space (hereafter RSD instead of Redshift Space Distortion). The non-linear RSD corrections with massive neutrinos in the quasi linear regime are approximately estimated using one-loop order terms. We suggest an approach to probe m {sub ν} simultaneously with all other distance measures and coherent growth functions, exploiting this deformation of the early broadband shape of the spectrum at later epoch. If the origin of cosmic acceleration is unknown, m {sub ν} is poorly determined after marginalizing over all other observables. However, we find that the measured distances and coherent growth functions are minimally affected by the presence of mild neutrino mass. Although the standard model of cosmic acceleration is assumed to be the cosmological constant, the constraint on m {sub ν} is little improved. Interestingly, the measured Cosmic Microwave Background (hereafter CMB) distance to the last scattering surface sharply slices the degeneracy between the matter content and m {sub ν}, and the m {sub ν} is observed to be m {sub ν} = 0.19{sup +0.28}{sub −0.17} eV which is different from massless neutrino at 68% confidence.

79 ASTRONOMY AND ASTROPHYSICS↗

Properties of a potential energy matrix in oscillator basis

Matrix elements of potential energy are examined in detail. We consider a model problem — a particle in a central potential. The most popular forms of central potential are taken up, namely, square-well potential, Gaussian, Yukawa and exponential potentials. We study eigenvalues and eigenfunctions of the potential energy matrix constructed with oscillator functions. It is demonstrated that eigenvalues coincide with the potential energy in coordinate space at some specific discrete points. We establish approximate values for these points. It is also shown that the eigenfunctions of the potential energy matrix are the expansion coefficients of the spherical Bessel functions in a harmonic oscillator basis. We also demonstrate a close relation between the separable approximation and L{sup 2} basis (J-matrix) method for the quantum theory of scattering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Halo Zel’dovich model and perturbation theory: Dark matter power spectrum and correlation function

Perturbation theory for dark matter clustering has received a lot of attention in recent years, but its convergence properties remain poorly justified and there is no successful model that works both for correlation functions and for power spectra. In this paper we present the halo Zel’dovich approach combined with perturbation theory, in which we use standard perturbation theory at one-loop order (SPT) at very low k, and connect it to a version of the halo model, for which we adopt the Zel’dovich approximation plus a Padé expansion of a compensated one-halo term. This low-k matching allows us to determine the one-halo term amplitude and redshift evolution, both of which are in an excellent agreement with simulations, and approximately agree with the expected value from the halo model. Our Padé expansion approach of the one-halo term added to the Zel’dovich approximation identifies a typical halo scale averaged over the halo mass function, the halo radius scale of order of 1 Mpc/h, and a much larger halo mass compensation scale, which can be determined from SPT. The model gives better than one-percent-accurate predictions for the correlation function above 5 Mpc/h at all redshifts, without any free parameters. With three fitted Padé expansion coefficients the agreement in the power spectrum is good to a percent up to k ~ 1h/Mpc, which can be improved to arbitrary k by adding higher-order terms in the Padé expansion.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A 3D approximate maximum likelihood localization solver

A robust three-dimensional solver was needed to accurately and efficiently estimate the time sequence of locations of fish tagged with acoustic transmitters and vocalizing marine mammals to describe in sufficient detail the information needed to assess the function of dam-passage design alternatives and support Marine Renewable Energy. An approximate maximum likelihood solver was developed using measurements of time difference of arrival from all hydrophones in receiving arrays on which a transmission was detected. Field experiments demonstrated that the developed solver performed significantly better in tracking efficiency and accuracy than other solvers described in the literature.

Source record↗

The Langdon effect in laser plasmas: Absorption and conduction

A plasma heated by inverse bremsstrahlung absorption of laser light develops a non-Maxwellian electron distribution function, called the Langdon effect [A. B. Langdon, Phys. Rev. Lett. 44, 575 (1980)]. These non-Maxwellian distributions are sufficiently long-lived to impact the absorption processes itself as well as the transport of heat by electrons. The theory of the Langdon effect in a homogeneous plasma is reviewed to clarify some aspects of Langdon's derivation as well as to confirm that the widely used super-Gaussian approximation works fairly well to describe the shape of the distribution function and reduction of the absorption rate. The Langdon effect on thermal conduction in an inhomogeneous plasma is developed by considering perturbations in a homogeneous absorbing plasma, which develops a heat flux due to both temperature and density gradients. A practical theory of the heat flux is developed by fitting the results of Vlasov–Fokker–Planck simulations, which avoids several approximations that compromised the usefulness of past theoretical predictions, most critically, the effect of electron–electron collisions on the fluxes. The present fits parameterize the coefficients of the temperature gradient (thermal conductivity) and the density gradient for a plasma of any ionization state and for any laser intensity where the theory of the Langdon effect remains locally valid. It is expected that this generalized theory of heat flow in an absorbing plasma will improve the predictive capability of radiation-hydrodynamics simulations of laser-produced plasmas, especially those formed in inertial confinement fusion experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

High-performance implementation of Chebyshev filter diagonalization for interior eigenvalue computations

We study Chebyshev filter diagonalization as a tool for the computation of many interior eigenvalues of very large sparse symmetric matrices. In this technique the subspace projection onto the target space of wanted eigenvectors is approximated with filter polynomials obtained from Chebyshev expansions of window functions. After the discussion of the conceptual foundations of Chebyshev filter diagonalization we analyze the impact of the choice of the damping kernel, search space size, and filter polynomial degree on the computational accuracy and effort, before we describe the necessary steps towards a parallel high-performance implementation. Because Chebyshev filter diagonalization avoids the need for matrix inversion it can deal with matrices and problem sizes that are presently not accessible with rational function methods based on direct or iterative linear solvers. To demonstrate the potential of Chebyshev filter diagonalization for large-scale problems of this kind we include as an example the computation of the 10{sup 2} innermost eigenpairs of a topological insulator matrix with dimension 10{sup 9} derived from quantum physics applications.

97 MATHEMATICS AND COMPUTING↗

Primary $\gamma$-ray intensities and $\gamma$-strength functions from discrete two-step $\gamma$-ray cascades in radiative proton-capture experiments

Background: Reaction rates of radiative capture reactions can play a crucial role in the nucleosynthesis of heavy nuclei in explosive stellar environments. These reaction rates depend strongly on $\gamma$-ray decay widths in the reaction products, which are, for nonresonant capture reactions at high excitation energies, derived from the $\gamma$-ray strength function and the nuclear level density. Recently, the ratio method was applied to primary $\gamma$ rays observed from ($\textit{d, p}$) reactions and nuclear resonance fluorescence measurements to extract the dipole strength in atomic nuclei and to test the generalized Brink-Axel hypothesis. Purpose: The purpose of this work is to apply the ratio method to primary $\gamma$-ray intensities of the 63,65 Cu($\textit{p},\gamma$) reactions to extract $\gamma$-ray strength information on the nuclei 64,66 Zn. Here, the impact of spin distribution, total $\gamma$-ray decay widths, level densities, and width fluctuations on the application of the ratio method will be discussed. Additionally, by comparing the relative $\gamma$-ray strength at different excitation energies, conclusions on the validity of the generalized Brink-Axel hypothesis can be made. Method: The radiative proton capture reaction measurements have been performed at the HORUS $\gamma$-ray spectrometer of the University of Cologne at one excitation energy for each reaction. Primary $\gamma$-ray intensities have been determined by normalizing secondary $\gamma$-ray transitions in two-step cascades using their absolute branching ratio. The ratio method was applied to the measured primary $\gamma$-ray intensities as well as to previous measurements by Erlandsson et al. at different excitation energies. Results: The relative strength function curve for 64 Zn from our measurement shows no significant deviation from the previous measurement at a different excitation energy. The same is true for 66 Zn where both measurements were at almost the same excitation energy. Absolute $\gamma$-strength function values have been obtained by normalizing the relative curves to quasiparticle random phase approximation calculations because of the absence of experimental data in the respective energy region. Conclusion: The generalized Brink-Axel hypothesis, i.e., the independence of the strength function on the excitation energy, seems to hold in the studied energy region and nuclei. The method to obtain primary $\gamma$-ray intensities from two-step cascade spectra was shown to be a valuable and sensitive tool although its uncertainties are connected to the knowledge of the low-energy level scheme of the investigated nucleus. The scaling in the ratio method should be taken with care, because the relative strength is not a simple sum of $f_{E1}$ and $f_{M1}$ but a somewhat complex linear combination dependent on the excitation energy of the nucleus.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Gauge constrained algorithm of variational discrete action theory at N = 3 for the multiorbital Hubbard model

The recently developed variational discrete action theory (VDAT) provides a systematic variational approach to the ground state of the quantum many-body problem, where the quality of the solution is controlled by an integer N, and increasing N monotonically approaches the exact solution. VDAT can be exactly evaluated in the d = ∞ multiorbital Hubbard model using the self-consistent canonical discrete action theory (SCDA), which requires a self-consistency condition for the integer time Green's functions. Previous work demonstrates that N = 3 accurately captures multiorbital Mott/Hund physics at a cost similar to the Gutzwiller approximation. Here we employ a gauge constraint to automatically satisfy the self-consistency condition of the SCDA at N = 3, yielding an even more efficient algorithm with enhanced numerical stability. We derive closed form expressions of the gauge constrained algorithm for the multiorbital Hubbard model with general density-density interactions, allowing VDAT at N = 3 to be straightforwardly applied to the seven-orbital Hubbard model. We present results and a performance analysis using N = 2 and N = 3 for the SU⁡(2⁢N orb ) Hubbard model in d = ∞ with N orb = 2–8, and compare to numerically exact dynamical mean-field theory solutions where available. Finally, the developments in this work will greatly facilitate the application of VDAT at N = 3 to strongly correlated electron materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Machine learning the spectral function of a hole in a quantum antiferromagnet

Understanding charge motion in a background of interacting quantum spins is a fundamental problem in quantum many-body physics. The most extensively studied model for this problem is the so-called t-t'-t''-J model, where the determination of the parameter t' in the context of cuprate superconductors is challenging. Here we present a theoretical study of the spectral functions of a mobile hole in the t-t'-t''-J model using two machine-learning techniques: K-nearest neighbor regression (KNN) and a feed-forward neural network (FFNN). We employ the self-consistent Born approximation to generate a dataset of about 1.3 x 10 5 spectral functions. Here we show that, for the forward problem, both methods allow for the accurate and efficient prediction of spectral functions, allowing, e.g., rapid searches through parameter space. Furthermore, we find that for the inverse problem (inferring Hamiltonian parameters from spectra), the FFNN can, but the KNN cannot, accurately predict the model parameters using merely the density of states. Our results suggest that it may be possible to use deep-learning methods to predict materials parameters from experimentally measured spectral functions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Tailoring the Electronic Structures and Spectral Properties of ZnO with Irradiation Defects Generated Under Intense Electronic Excitation: A Combined Experimental and DFT Approach

Here, the relationship between the composition of the internal defect states, spectral properties, and correlated electronic structures of wurtzite zinc oxide (ZnO) crystals under 645 MeV Xe 35+ irradiation is systematically investigated, employing experimental characterizations combined with first-principle calculations. Based on the ion irradiation-induced thermal expansion and relaxation processes, the high concentration of vacancy/interstitial defects produced from the transient disordered phase in molten track states trigger photoelectric changes, as follows: i) the generation of internal defect states effectively reduces the intrinsic bandgap (3.25 eV → 2.66 eV); ii) a large number of defective active sites inhibits the recombination between electron–hole pairs, causing dark conductance and photoconductance to increase with increasing damage levels until optimal fluence is achieved. Based on the density functional theory (DFT) with the GGA + U (GGA = generalized gradient approximation) method, the defective models associated with the different electronic structures, density of states, formation energy, and the nature of the chemical bonding are established. The narrowing of the bandgap observed experimentally and the enhancement of carrier concentration originating from the internal electron defect states are qualitatively verified, therefore laying the foundation for designing future nanoscale photoelectronic devices and microelectronics applications.

36 MATERIALS SCIENCE↗

Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states

The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited state molecular dynamics. In this work, we describe methods of simulating nonequilibrium solvent effects in excited state molecular dynamics using linear-response time-dependent density functional theory and apparent surface charge methods. These developments include a propagation method for solvent degrees of freedom and analytical energy gradients for the calculation of forces. Molecular dynamics of acetaldehyde in water or acetonitrile are demonstrated where the solute-solvent system is out of equilibrium due to photoexcitation and emission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Average-atom treatment of relaxation time in x-ray Thomson scattering from warm dense matter

Here, the influence of finite relaxation times on Thomson scattering from warm dense plasmas is examined within the framework of the average-atom approximation. Presently most calculations use the collision-free Lindhard dielectric function to evaluate the free-electron contribution to the Thomson cross section. In this work, we use the Mermin dielectric function, which includes relaxation time explicitly. The relaxation time is evaluated by treating the average atom as an impurity in a uniform electron gas and depends critically on the transport cross section. The calculated relaxation rates agree well with values inferred from the Ziman formula for the static conductivity and also with rates inferred from a fit to the frequency-dependent conductivity. Transport cross sections determined by the phase-shift analysis in the average-atom potential are compared with those evaluated in the commonly used Born approximation. The Born approximation converges to the exact cross sections at high energies; however, differences that occur at low energies lead to corresponding differences in relaxation rates. The relative importance of including relaxation time when modeling x-ray Thomson scattering spectra is examined by comparing calculations of the free-electron dynamic structure function for Thomson scattering using Lindhard and Mermin dielectric functions. Applications are given to warm dense Be plasmas, with temperatures ranging from 2 to 32 eV and densities ranging from 2 to 64 g/cc.

74 ATOMIC AND MOLECULAR PHYSICS↗