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At least 739 records · Page 41

Global calculation of two-neutrino double- β decay within the finite amplitude method in nuclear density functional theory

Two-neutrino double-beta (2νββ) decay has been used to constrain the neutron-proton part of effective interactions, which in turn is used to compute the nuclear matrix elements for neutrinoless double-beta decay, the observation of which would have important consequences for fundamental physics. We carefully examine 2νββ matrix elements within the proton-neutron quasiparticle random-phase approximation with nuclear energy density functionals. Here we work with functionals that are fit globally to single-beta-decay half-lives and charge-exchange giant-resonance energies, but not to 2νββ half-lives themselves, to evaluate the 2νββ nuclear matrix elements for all important nuclei, including those whose half-lives have not yet been measured. Such a comprehensive evaluation in large model spaces without configuration truncation requires an efficient computational scheme; we employ a double contour integration within the finite amplitude method. The results generally reproduce the nuclear matrix element extracted from half-lives well, without the use of any of those half-lives in the fitting procedure. We present predictions of the matrix elements in a total of 27 nuclei with half-lives that are still unmeasured.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Multielectron effects in the photoelectron momentum distribution of noble-gas atoms driven by visible-to-infrared-frequency laser pulses: A time-dependent density-functional-theory approach

In this work, we present the photoelectron momentum distributions (PMDs) of helium, neon, and argon atoms driven by a linearly polarized, visible (527-nm) or near-infrared (800-nm) laser pulse (20 optical cycles in duration) based on the time-dependent density-functional theory (TDDFT) under the local-density approximation with a self-interaction correction. A set of time-dependent Kohn-Sham equations for all electrons in an atom is numerically solved using the generalized pseudospectral method. An effect of the electron-electron interaction driven by a visible laser field is not recognizable in the helium and neon PMDs except for a reduction of the overall photoelectron yield, but there is a clear difference between the PMDs of an argon atom calculated with the frozen-core approximation and TDDFT, indicating an interference of its M-shell wave functions during the ionization. Furthermore, we find that the PMDs of degenerate p states are well separated in intensity when driven by a near-infrared laser field, so that the single-active-electron approximation can be adopted safely.

74 ATOMIC AND MOLECULAR PHYSICS↗

Hydrogen adsorption on decorated graphyne and its analogous with Na

Highlights: • Structural stability of Na decorated single- and double- sided graphyne and its analogous. • Hydrogen storage capacity of decorated graphyne and its analogous, based on Density Functional Theory (DFT) by PBEsol, vdW-DF2-B86R and vdW-DF2 approximations. • Electrical properties like density of states and band gap after Na decoration and hydrogen adsorption. - Abstract: In this paper, we have addressed the structural stability and hydrogen storage capability of single side and double side Na-decorated γ-Graphyne, Graphyne-like Boron Nitride and CCBN-yne, using three methods of density functional theory approximation: PBEsol, vdW-DF2-B86R and vdW-DF2. We also investigated the electronic properties of these structures, decorated by Na atoms and adsorbing hydrogen, such as density of states and band structure. Our results showed that hydrogen can be adsorbed up to three molecules per Na atom. We found the optimal geometries of adsorbed hydrogen molecules on adsorption candidates. We also found that Direct band-gap at “M” point changes after decoration and adsorption in mentioned structures. Finally, we explored metallic structures for hydrogen storage which can be used in the industry of fuel cells.

36 MATERIALS SCIENCE↗

Post-Newtonian kinetic theory

A kinetic theory for relativistic gases in the presence of gravitational fields is developed in the second post-Newtonian approximation. The corresponding Boltzmann equation is determined from the evolution of the one-particle distribution function with respect to the proper time along the world line of the particle. From the knowledge of the equilibrium Maxwell–Jüttner distribution function in the second post-Newtonian approximation the components of the particle four-flow and energy–momentum tensor are obtained. The Eulerian hydrodynamic equations for the mass density, mass-energy density and momentum density in the second post-Newtonian approximation are determined from the Boltzmann equation. It is shown that the combination of the hydrodynamic equations of mass and mass-energy densities leads to the hydrodynamic equation for the internal energy density in the first post-Newtonian approximation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Multioutput Convolutional Neural Network for Improved Parameter Extraction in Time-Resolved Electrostatic Force Microscopy Data

Time-resolved scanning probe microscopy methods, like time-resolved electrostatic force microscopy (trEFM), enable imaging of dynamic processes ranging from ion motion in batteries to electronic dynamics in microstructured thin film semiconductors for solar cells. Reconstructing the underlying physical dynamics from these techniques can be challenging due to the interplay of cantilever physics with the actual transient kinetics of interest in the resulting signal. Previously, quantitative trEFM used empirical calibration of the cantilever or feed-forward neural networks trained on simulated data to extract the physical dynamics of interest. Both these approaches are limited by interpreting the underlying signal as a single exponential function, which serves as an approximation but does not adequately reflect many realistic systems. Here, we present a multi-branched, multi-output convolutional neural network (CNN) that uses the trEFM signal in addition to the physical cantilever parameters as input. The trained CNN accurately extracts parameters describing both single-exponential and bi-exponential underlying functions, and more accurately reconstructs real experimental data in the presence of noise. This article demonstrates an application of physics-informed machine learning to complex signal processing tasks, enabling more efficient and accurate analysis of trEFM.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Density Functional Theory Study on Electronic Structures and Magnetism for Nitrogen-Doped ZnS

Using the full-potential linearized augmented plane wave method, together with the generalized gradient approximation and modified Becke-Johnson as correlation potential, the electronic structures and magnetism for nitrogen-doped ZnS are investigated. Based on the generalized gradient approximation, calculations show nitrogen-substituting sulfur (N{sub S}) would induce the ZnS to be paramagnetic metal. As the band gap increasing to the experimental results (obtained by the modified Becke-Johnson potential), the N{sub S} defects would induce the ZnS to be a ferromagnetic metal. The total magnetic moment for ZnS supercell with single N{sub S} defect is 0.85 μ{sub B}. Positive chemical pair interactions imply that N{sub S} defects would form homogeneous distribution in ZnS host. Sulfur vacancies would give rise to the ZnS with N{sub S} defects system losing the magnetism. Moderate formation energy (0.71 eV) indicates ZnS with N{sub S} defects could be fabricated experimentally.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Recommended nuclear data for medical radioisotope production: diagnostic gamma emitters

An extensive series of evaluations have been performed as part of an IAEA coordinated research project to study a set of nuclear reactions that produce the diagnostic gamma-ray emitting radionuclides Cr- 51 , Tc- 99m , In- 111 , I-123 and Tl- 201 . Recommended cross-section data in the form of excitation functions have been derived, along with quantifications of their uncertainties. These evaluations compiled the compilation of all previously published values and newly measured experimental data, followed by critical assessments and selection of those experimental datasets and accompanying uncertainties judged to be fully valid and statistically consistent for model-independent least-squares fitting by means of Pade approximations. Integral yields as a function of the energy were also calculated on the basis of the recommended cross sections deduced from these various fits. All evaluated numerical conclusions and their corresponding uncertainties are available online at www-nds.iaea.org/medical/gamma_emitters.html and also on the medical portal of the International Atomic Energy Agency/Nuclear Data Section (IAEA-NDS) www-nds.iaea.org/medportal

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Reducing measurement costs by recycling the Hessian in adaptive variational quantum algorithms

Abstract Adaptive protocols enable the construction of more efficient state preparation circuits in variational quantum algorithms (VQAs) by utilizing data obtained from the quantum processor during the execution of the algorithm. This idea originated with Adaptive Derivative-Assembled Problem-Tailored variational quantum eigensolver (ADAPT-VQE), an algorithm that iteratively grows the state preparation circuit operator by operator, with each new operator accompanied by a new variational parameter, and where all parameters acquired thus far are optimized in each iteration. In ADAPT-VQE and other adaptive VQAs that followed it, it has been shown that initializing parameters to their optimal values from the previous iteration speeds up convergence and avoids shallow local traps in the parameter landscape. However, no other data from the optimization performed at one iteration is carried over to the next. In this work, we propose an improved quasi-Newton optimization protocol specifically tailored to adaptive VQAs. The distinctive feature in our proposal is that approximate second derivatives of the cost function are recycled across iterations in addition to optimal parameter values. We implement a quasi-Newton optimizer where an approximation to the inverse Hessian matrix is continuously built and grown across the iterations of an adaptive VQA. The resulting algorithm has the flavor of a continuous optimization where the dimension of the search space is augmented when the gradient norm falls below a given threshold. We show that this inter-optimization exchange of second-order information leads the approximate Hessian in the state of the optimizer to be consistently closer to the exact Hessian. As a result, our method achieves a superlinear convergence rate even in situations where the typical implementation of a quasi-Newton optimizer converges only linearly. Our protocol decreases the measurement costs in implementing adaptive VQAs on quantum hardware as well as the runtime of their classical simulation.

Ramôa, Mafalda (ORCID:0000000302187801)↗

Semi-inclusive deep-inelastic scattering on a polarized spin-1 target. II. Deuteron and spectator nucleon tagging

We develop the theoretical framework for semi-inclusive deep-inelastic scattering on a polarized spin-1 target and apply it to scattering on the polarized deuteron with spectator nucleon tagging. In Part I (previous article), we present the general form of the semi-inclusive cross section and polarization observables for the spin-1 target. In Part II (this article), we consider deep-inelastic scattering on the polarized deuteron with spectator nucleon tagging as a special case of target fragmentation. Methods of light-front quantization are employed to separate nuclear and hadronic structure in the high-energy process and achieve a composite description. The light-front wave function of the polarized deuteron is obtained from a rotationally covariant three-dimensional wave function in the center-of-mass frame of the proton-neutron system. The tagged structure functions are computed in the impulse approximation. The momentum and spin distribution of the active nucleon are controlled by the deuteron polarization and the detected spectator momentum (𝐷/𝑆 wave ratio). The cross section and spin asymmetries are evaluated for general deuteron polarization (vector and tensor, longitudinal and transverse) as functions of the spectator momentum. Tensor-polarized spin asymmetries of order unity are achieved for spectator momenta of approximately 300 MeV, which select configurations with a large 𝐷 wave. Sum rules for the tagged spin structure functions are derived. The results can be used for simulations of spectator tagging in future polarized fixed-target experiments (Jefferson Lab) or at the Electron-Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Efficient simulations of charge density waves in the transition metal Dichalcogenide TiSe 2

Charge density waves (CDWs) in transition metal dichalcogenides are the subject of growing scientific interest due to their rich interplay with exotic phases of matter and their potential technological applications. Here, using density functional theory with advanced meta-generalized gradient approximations (meta-GGAs) and linear response time-dependent density functional theory (TDDFT) with state-of-the-art exchange-correlation kernels, we investigate the electronic, vibrational, and optical properties in 1T-TiSe 2 with and without CDW. In both bulk and monolayer TiSe 2 , the electronic bands and phonon dispersions in either normal or CDW (semiconducting) phase are described well via meta-GGAs, which separate the valence and conduction bands just as HSE06 does but with significantly more computational feasibility. The experimentally observed humps of electron energy loss spectroscopy are successfully reproduced in TDDFT. Our work opens the door to simulating these complexities in CDW compounds from first principles by revealing meta-GGAs as an accurate low-cost alternative to HSE06.

Electronic properties and materials↗

Spatial correlations of entangled polymer dynamics

The spatial correlations of entangled polymer dynamics are examined by molecular dynamics simulations and neutron spin-echo spectroscopy. Due to the soft nature of topological constraints, the initial spatial decays of intermediate scattering functions of entangled chains are, to the first approximation, surprisingly similar to those of an unentangled system in the functional forms. However, entanglements reveal themselves as a long tail in the reciprocal-space correlations, implying a weak but persistent dynamic localization in real space. Furthermore, comparison with a number of existing theoretical models of entangled polymers suggests that they cannot fully describe the spatial correlations revealed by simulations and experiments. In particular, the strict one-dimensional diffusion idea of the original tube model is shown to be flawed. The dynamic spatial correlation analysis demonstrated in this work provides a useful tool for interrogating the dynamics of entangled polymers. Lastly, the failure of the investigated models to even qualitatively predict the spatial correlations of collective single-chain density fluctuations points to a possible critical role of incompressibility in polymer melt dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗

First-Principles Investigation of Magnetic Properties and Faraday Rotation of Co Doping CdTe

In this paper, we aimed to study the effect of doping of the compound CdTe with the cobalt impurity (Co), as well as the vacancy defects in Cd sites. On one hand, this leads to the investigation of the magnetic properties and the Faraday rotation effect for the studied alloy, doped with different concentrations of cobalt (0.01, 0.05, 0.1, 0.15, 0.2, 0.25). On the other hand, we have created 0.01 of vacancy defects in Cd sites. Then, we raised the vacancy defect concentration to 0.05, keeping the same concentrations of cobalt. As a result, we have investigated that there is a magnetism appearing with the cobalt doping, while the vacancy defects in Cd sites affect the stability of the magnetic states. In general, it improves the ferromagnetic state that will be well explained in the discussion. Our calculations were performed using the KKR-CPA method within the spin-polarized density functional theory (DFT) with the local density approximation (LDA). The curves of the density of states (DOS) illustrate the results of this study which has been discussed, analyzed, and explained below. In addition, the energy of each case was calculated and given in the tables below for both the DLM (half of the cobalt spins are up while the other half are down) and the ferromagnetic state in order to confirm which one of them is stable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Ab initio theory of the equation of state for compressed rare gas crystals

Nonempirical equations of state of compressed rare gas crystals Ne, Ar, Kr, and Xe are studied on the basis of the earlier-obtained ab initio adiabatic potential. The paired and three-body short-range repulsive potentials are calculated by the Hartree–Fock method in the basis of localized functions with their exact mutual orthogonalization and do not contain experimentally determined parameters. The theory is compared with the experiment and results of calculations by other authors. Analysis of the proposed equations of state for large compressions has shown the importance of taking into account the three-body interaction and the terms of the higher order in the overlap integral in compressed neon and the sufficiency of the quadratic approximation in the orthogonalization of functions in heavy rare gas crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

HfZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-zirconium (Hf-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions.

36 MATERIALS SCIENCE↗

Local convergence analysis of an inexact trust-region method for nonsmooth optimization

In Baraldi, we introduced an inexact trust-region algorithm for minimizing the sum of a smooth nonconvex function and a nonsmooth convex function in Hilbert space—a class of problems that is ubiquitous in data science, learning, optimal control, and inverse problems. Furthermore, this algorithm has demonstrated excellent performance and scalability with problem size. In this paper, we enrich the convergence analysis for this algorithm, proving strong convergence of the iterates with guaranteed rates. In particular, we demonstrate that the trust-region algorithm recovers superlinear, even quadratic, convergence rates when using a second-order Taylor approximation of the smooth objective function term.

97 MATHEMATICS AND COMPUTING↗

Enabling attractive-repulsive potentials in binary-collision-approximation monte-carlo codes for ion-surface interactions

Abstract Binary Collision Approximation (BCA) codes for ion-material interactions, such as SRIM, Tridyn, F-TRIDYN, and SDtrimSP, have historically been limited to screened Coulomb potentials even at low energies due to the difficulty in numerically solving the Distance of Closest Approach (DOCA) problem for attractive-repulsive potentials. Techniques such as direct n-body simulation or modifications to Newton’s method are either prohibitively costly or not guaranteed to work for all potentials. Advanced rootfinding techniques, such as companion matrix solvers, offer a solution. For many attractive-repulsive potentials, however, a companion matrix cannot be used directly, because there is no way to put the associated functions into a monomial basis form. A complementary technique is proxy rootfinding—by finding the best-fit polynomial approximant of a function, the zeros of the approximant can be guaranteed to be close to the zeros of the function. Using the Chebyshev basis and grid offers additional guarantees with regards to the quality of the approximation, the speed of convergence, and the avoidance of Runge’s phenomenon. By finding Chebyshev interpolants and using the Chebyshev-Frobenius companion matrix, the zeros of any real function on a bounded domain can be found. Here we show that using an Adaptive Chebyshev Proxy Rootfinder with Automatic Subdivision (ACPRAS) with appropriate scaling functions, numerical issues presented by attractive-repulsive potentials, including those of scale, can be handled. Using these techniques, we show that it is possible to include any physically reasonable interatomic potential in a BCA code, and to guarantee correctness of the resulting scattering angle calculations.

Materials Science↗

HfTa_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-tantalum (Hf-Ta). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Ta. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect BCC lattice sites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,040 randomized atomic structures over 31 chemical compositions. Further methodological and structural information is contained in the dataset README.txt file.

36 MATERIALS SCIENCE↗