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At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Bias due to neutrinos must not uncorrect'd go

It is a well known fact that galaxies are biased tracers of the distribution of matter in the Universe. The galaxy bias is usually factored as a function of redshift and scale, and approximated as being scale-independent on large, linear scales. In cosmologies with massive neutrinos, the galaxy bias defined with respect to the total matter field (cold dark matter, baryons, and non-relativistic neutrinos) also depends on the sum of the neutrino masses M ν , and becomes scale-dependent even on large scales. This effect has been usually neglected given the sensitivity of current surveys. Yet, it becomes a severe systematic for future surveys aiming to provide the first detection of non-zero M ν . The effect can be corrected for by defining the bias with respect to the density field of cold dark matter and baryons, rather than the total matter field. In this work, we provide a simple prescription for correctly mitigating the neutrino-induced scale-dependent bias effect in a practical way. We clarify a number of subtleties regarding how to properly implement this correction in the presence of redshift-space distortions and non-linear evolution of perturbations. We perform a Markov Chain Monte Carlo analysis on simulated galaxy clustering data that match the expected sensitivity of the Euclid survey. We reveal that the neutrino-induced scale-dependent bias can lead to important shifts in both the inferred mean value of M ν , as well as its uncertainty, and provide an analytical explanation for the magnitude of the shifts. We show how these shifts propagate to the inferred values of other cosmological parameters correlated with M ν , such as the cold dark matter physical density Ω cdm h 2 and the scalar spectral index n s . In the end, we find that correctly accounting for the neutrino-induced scale-dependent bias will be of crucial importance for future galaxy clustering analyses. We encourage the cosmology community to correctly account for this effect using the simple prescription we present in our work. The tools necessary to easily correct for the neutrino-induced scale-dependent bias will be made publicly available in an upcoming release of the Boltzmann solver CLASS.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Size- and temperature-dependent magnetization of iron nanoclusters

In this paper, the magnetic behavior of bcc iron nanoclusters, with diameters between 2 and 8 nm, is investigated by means of spin dynamics simulations coupled to molecular dynamics, using a distance-dependent exchange interaction. Finite-size effects in the total magnetization as well as the influence of the free surface and the surface/core proportion of the nanoclusters are analyzed in detail for a wide temperature range, going beyond the cluster and bulk Curie temperatures. Comparison is made with experimental data and with theoretical models based on the mean-field Ising model adapted to small clusters, and taking into account the influence of low coordinated spins at free surfaces. Our results for the temperature dependence of the average magnetization per atom M (T), including the thermalization of the transnational lattice degrees of freedom, are in very good agreement with available experimental measurements on small Fe nanoclusters. In contrast, significant discrepancies with experiment are observed if the translational degrees of freedom are artificially frozen. The finite-size effects on M (T) are found to be particularly important near the cluster Curie temperature. Simulated magnetization above the Curie temperature scales with cluster size as predicted by models assuming short-range magnetic ordering. Analytical approximations to the magnetization as a function of temperature and size are proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Extracting correlation effects from momentum-resolved electron energy loss spectroscopy: Synergistic origin of the dispersion kink in Bi 2.1 Sr 1.9 CaCu 2 O 8 + x

We employ momentum-resolved electron energy loss spectroscopy (M-EELS) on Bi 2.1 Sr 1.9 CaCu 2 O 8 + x to resolve the issue of the kink feature in the electron dispersion widely observed in the cuprates. To this end, we utilize the GW approximation to relate the density response function measured in M-EELS to the self-energy, isolating contributions from phonons, electrons, and the momentum dependence of the effective interaction to the decay rates. The phononic contributions, present in the M-EELS spectra due to electron-phonon coupling, lead to kink features in the corresponding single-particle spectra at energies between 40 and 80 meV, independent of the doping level. We find that a repulsive interaction constant in momentum space is able to yield the kink attributed to phonons in ARPES. Hence, our analysis of the M-EELS spectra points to local repulsive interactions as a factor that enhances the spectroscopic signatures of electron-phonon coupling in cuprates. We conclude that the strength of the kink feature in cuprates is determined by the combined action of electron-phonon coupling and electron-electron interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Electronic structure of chromium trihalides beyond density functional theory

In this work, we explore the electronic band structure of freestanding monolayers of chromium trihalides Cr X 3 , X = Cl, Br, I, within an advanced ab initio theoretical approach based on the use of Green's function functionals. We compare the local density approximation with the quasiparticle self-consistent GW (QS GW ) approximation and its self-consistent extension ( QS G W ^ ) by solving the particle-hole ladder Bethe-Salpeter equations to improve the effective interaction W . We show that, at all levels of theory, the valence band consistently changes shape in the sequence Cl → Br → I , and the valence band maximum shifts from the M point to the Γ point. By analyzing the dynamic and momentum-dependent self-energy, we show that QS G W ^ adds to the localization of the systems in comparison with QS GW , thereby leading to a narrower band and reduced amount of halogens in the valence band manifold. Further analysis shows that X = Cl is most strongly correlated, and X = I is least correlated (most bandlike) as the hybridization between Cr d and X p enhances in the direction Cl → Br → I . For CrBr 3 and CrI 3 , we observe remarkable differences between the QS GW and QS G W ^ valence band structures, while their eigenfunctions are very similar. We show that weak perturbations, like moderate strain, weak changes to the d - p hybridization, and adding small U , can flip the valence band structures between these two solutions in these materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Structural and electronic properties of rare-earth chromites: A computational and experimental study

Here, in this work, the structural, optical, and electronic properties of rare-earth perovskites of the general formula R⁢ CrO 3 , where R⁢ represents the rare-earth Gd, Tb, Dy, Ho, Er, and Tm, have been studied in detail. These compounds were synthesized through a facile citrate route. X-ray diffraction, Raman spectroscopy, and UV-Visible spectroscopy were utilized to reveal the structural evolutions in R⁢ ⁢CrO 3 . The lattice parameters, Cr 3+ –O 2 –Cr 3+ bond angle, and CrO 6 octahedral distortions were found to strongly depend on the ionic radii of R⁢ . First-principles calculations based on density-functional theory within the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) and strongly constrained and appropriately normed (SCAN) meta-GGA were also employed to calculate the structural and electronic properties of R⁢ ⁢CrO 3 . The ground-state energy, lattice constants, electronic structures, and density of states of R⁢ ⁢CrO 3 were calculated. These provide some insights into the electronic characteristics of the R⁢ ⁢CrO 3 compounds. The calculated values of lattice parameters and band gaps with Hubbard U correction (SCAN+ U ) agree well with values measured experimentally and show more accuracy in predicting the ground-state crystal structure and band structure compared to PBE+ U approximation. The band gap of R⁢ ⁢CrO 3 is found to be independent of the ionic radii of R⁢ from both experiments and calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Electronic structure, magnetic correlations, and superconducting pairing in the reduced Ruddlesden-Popper bilayer La 3 Ni 2 O 6 under pressure: Different role of d 3 z 2 - r 2 orbital compared with La 3 Ni 2 O 7

The recent discovery of superconductivity in bilayer La 3 Ni 2 O 7 (327-LNO) under pressure stimulated much interest in layered nickelates. However, superconductivity was not found in another bilayer nickelate system, La 3 Ni 2 O 6 (326-LNO), even under pressure. To understand the similarities and differences between 326-LNO and 327-LNO, using density functional theory and the random phase approximation (RPA), we systematically investigate 326-LNO under pressure. The large crystal-field splitting between the e g orbitals caused by the missing apical oxygen moves the d 3z 2 -r 2 orbital farther away from the Fermi level, implying that the d 3z 2 -r 2 orbital plays a less important role in 326-LNO than in 327-LNO. This also results in a smaller bandwidth for the d x 2 -y 2 orbital and a reduced energy gap for the bonding-antibonding splitting of the d 3z 2 -r 2 orbital in 326-LNO, as compared to 327-LNO. Moreover, the in-plane hybridization between the d x 2 -y 2 and d 3z 2 -r 2 orbitals is found to be small in 326-LNO, while it is much stronger in 327-LNO. Furthermore, the low-spin ferromagnetic state is found to be the likely ground state in 326-LNO under high pressure. The weak interlayer coupling suggests that s ± -wave pairing is unlikely in 326-LNO. The robust in-plane ferromagnetic coupling also suggests that d-wave superconductivity, which is usually caused by antiferromagnetic fluctuations of the d x 2 -y 2 orbital, is also unlikely in 326-LNO. These conclusions are supported by our many-body RPA calculations of the pairing behavior. Additionally, contrasting with the cuprates, for the bilayer cuprate HgBa 2 CaCu 2 O 6 , we find a strong self-doping effect of the d x 2 -y 2 orbital under pressure, with the charge of Cu being reduced by approximately 0.13 electrons from 0 GPa to 25 GPa. In contrast, we do not observe such a change in the electronic density in 326-LNO under pressure, establishing another important difference between the nickelates and the cuprates.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Robust s ± pairing in CaK ( Fe 1 – x Ni x ) 4 As 4 ( x = 0 and 0.05) from the response to electron irradiation

Here, controlled pointlike disorder introduced by 2.5-MeV electron irradiation was used to probe the superconducting state of single crystals of CaK(Fe 1–x Ni x ) 4 As 4 superconductor at x = 0 and 0.05 doping levels. Both compositions show an increase of the residual resistivity and a decrease of the superconducting transition temperature, T c , at the rate of dT c /dρ(T c ) ≈ 0.19 K/(μΩcm) for x = 0 and 0.38 K/(μΩcm) for x = 0.05, respectively. In the Ni-doped compound (x = 0.05), the coexisting spin-vortex crystal (SVC) magnetic phase is suppressed at the rate of dT N /dρ(T N ) ≈ 0.16 K/(μΩcm). The low-temperature variation of London penetration depth is well approximated by the power-law function, Δλ(T) = AT n , with n ≈ 2.5 for x = 0 and n ≈ 1.9 for x = 0.05 in the pristine state. Detailed analysis of λ(T) and T c evolution with disorder is consistent with two effective nodeless energy gaps in the density of states due to robust s± pairing. Overall the behavior of CaK(Fe 1–x Ni x ) 4 As 4 at x = 0 is similar to a slightly overdoped Ba 1–y K y Fe 2 As 2 at y ≈ 0.5, and at x = 0.05 to an underdoped composition at y ≈ 0.2.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Pion and kaon valence quark distribution functions from Dyson-Schwinger equations

Using realistic quark propagators and meson Bethe-Salpeter amplitudes based on the Dyson-Schwinger equations, we calculate the pion and kaon's valence parton distribution functions (PDF) through the modified impulse approximation. The PDFs we obtained at hadronic scale have the purely valence characteristic and exhibit both dynamical chiral symmetry breaking and SU(3) flavor symmetry breaking effects. A new calculation technique is introduced to determine the valence PDFs with precision. Through next-to-leading order (NLO) evolution, our result is compared with pion and kaon valence PDF data at experimental scale. Good agreement is found in the case of pion, while deviation emerges for kaon. We point out this situation can potentially be resolved by incorporating gluon contributions into the mesons if the pion hosts more gluons than kaon nonperturbatively.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Logarithmic Corrections to Kerr Thermodynamics

Recent work has shown that loop corrections from massless particles generate $\frac{3}{2}$ ⁢log⁡𝑇 Hawking corrections to black hole entropy which dominate the thermodynamics of cold near-extreme charged black holes. Here we adapt this analysis to near-extreme Kerr black holes. Like AdS 2 ×𝑆 2 , the near-horizon extreme Kerr (NHEK) metric has a family of normalizable zero modes corresponding to reparametrizations of boundary time. The path integral over these zero modes leads to an infrared divergence in the one-loop approximation to the Euclidean NHEK partition function. We regulate this divergence by retaining the leading finite temperature correction in the NHEK scaling limit. This “not-NHEK” geometry lifts the eigenvalues of the zero modes, rendering the path integral infrared finite. The quantum-corrected near-extremal entropy exhibits $\frac{3}{2}$ ⁢log⁡𝑇 Hawking behavior characteristic of the Schwarzian model and predicts a lifting of the ground state degeneracy for the extremal Kerr black hole.

General relativity↗
DOE OSTI2025

Neural refinement of sample weights

Monte Carlo simulations are an essential tool in particle physics data analysis. Events are typically generated alongside weights that redistribute the cross section of the simulated process across the phase space. These weights can be negative, and several post hoc methods have been developed to eliminate or mitigate the negative values. All of these methods share the common strategy of approximating the average weight as a function of phase space. We introduce an alternative approach, which, instead of reweighting to the average, refines the initial weights with a scaling transformation, utilizing a phase space-dependent factor. Since this new refinement method does not need to model the full weight distribution, it can be more accurate. High-dimensional and unbinned phase space is processed using neural networks for the refinement method. In addition to the refinement method, we introduce a new resampling protocol, which can be used in conjunction with any weight transformation to not only preserve the average weight but also the statistical uncertainties of the initial distribution. Using both realistic and synthetic examples, we show that the new neural refinement method is able to match or exceed the accuracy of similar weight transformations and that the new resampling protocol is simpler in implementation than previous methods while exhibiting equivalent statistical properties.

Artificial neural networks↗
DOE OSTI2017

Towards Highly Scalable Ab Initio Molecular Dynamics (AIMD) Simulations on the Intel Knights Landing Manycore Processor

The Ab Initio Molecular Dynamics (AIMD) method allows scientists to treat the dynamics of molecular and condensed phase systems while retaining a first-principles-based description of their interactions. This extremely important method has tremendous computational requirements, because the electronic Schr¨odinger equation, approximated using Kohn-Sham Density Functional Theory (DFT), is solved at every time step. With the advent of manycore architectures, application developers have a significant amount of processing power within each compute node that can only be exploited through massive parallelism. A compute intensive application such as AIMD forms a good candidate to leverage this processing power. In this paper, we focus on adding thread level parallelism to the plane wave DFT methodology implemented in NWChem. Through a careful optimization of tall-skinny matrix products, which are at the heart of the Lagrange multiplier and nonlocal pseudopotential kernels, as well as 3D FFTs, our OpenMP implementation delivers excellent strong scaling on the latest Intel Knights Landing (KNL) processor. We assess the efficiency of our Lagrange multiplier kernels by building a Roofline model of the platform, and verify that our implementation is close to the roofline for various problem sizes. Finally, we present strong scaling results on the complete AIMD simulation for a 64 water molecules test case, that scales up to all 68 cores of the Knights Landing processor.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2021

Decentralized Filtering Adaptive Neural Network Control for Uncertain Switched Interconnected Nonlinear Systems

This article presents a novel decentralized filtering adaptive neural network control framework for uncertain switched interconnected nonlinear systems. Each subsystem has its own decentralized controller based on the established decentralized state predictor. For each subsystem, the nonlinear uncertainties are approximated by a Gaussian radial basis function (GRBF) neural network incorporated with a piecewise constant adaptive law, where the adaptive law will update adaptive parameters from the error dynamics between the host system and the decentralized state predictor by discarding the unknowns, whereas a decentralized filtering control law is derived to cancel both local and mismatched uncertainties from other subsystems, as well as achieve the local objective tracking of the host system. The achievement of global objective depends on the achievement of local objective for each subsystem. The matched uncertainties are canceled directly by adopting their opposite in the control signal, whereas a dynamic inversion of the system is required to eliminate the effect of the mismatched uncertainties on the output. By exploiting the average dwell time principle, the error bounds between the real system and the virtual reference system, which defines the best performance that can be achieved by the closed-loop system, are derived. A numerical example is given to illustrate the effectiveness of the decentralized filtering adaptive neural network control architecture by comparing against the model reference adaptive control (MRAC).

Average dwell time, decentralized, filtering adapt↗
DOE OSTI2019

Multi-Stage Stochastic Programming to Joint Economic Dispatch for Energy and Reserve With Uncertain Renewable Energy

To address the uncertain renewable energy in the day-ahead optimal dispatch of energy and reserve, a multi-stage stochastic programming model is established in this paper to minimize the expected total costs. The uncertainties over the multiple stages are characterized by a scenario tree and the optimal dispatch scheme is cast as a decision tree which guarantees the flexibility to decide the reasonable outputs of generation and the adequate reserves accounting for different realizations of renewable energy. Most importantly, to deal with the “Curse of Dimensionality” of stochastic programming, stochastic dual dynamic programming (SDDP) is employed, which decomposes the original problem into several sub-problems according to the stages. Specifically, the SDDP algorithm performs forward pass and backward pass repeatedly until the convergence criterion is satisfied. At each iteration, the original problem is approximated by creating a linear piecewise function. Besides, an improved convergence criterion is adopted to narrow the optimization gaps. The results on the IEEE 118-bus system and real-life provincial power grid show the effectiveness of the proposed model and method.

economic dispatch↗
DOE OSTI2021

Root angle in maize influences nitrogen capture and is regulated by calcineurin B-like protein (CBL)-interacting serine/threonine-protein kinase 15 ( ZmCIPK15 )

Crops with reduced nutrient and water requirements are urgently needed in global agriculture. Root growth angle plays an important role in nutrient and water acquisition. A maize diversity panel of 481 genotypes was screened for variation in root angle employing a high-throughput field phenotyping platform. Genome-wide association mapping identified several single nucleotide polymorphisms (SNPs) associated with root angle, including one located in the root expressed CBL-interacting serine/threonine-protein kinase 15 (ZmCIPK15) gene (LOC100285495). Reverse genetic studies validated the functional importance of ZmCIPK15, causing a approximately 10° change in root angle in specific nodal positions. A steeper root growth angle improved nitrogen capture in silico and in the field. OpenSimRoot simulations predicted at 40 days of growth that this change in angle would improve nitrogen uptake by 11% and plant biomass by 4% in low nitrogen conditions. In field studies under suboptimal N availability, the cipk15 mutant with steeper growth angles had 18% greater shoot biomass and 29% greater shoot nitrogen accumulation compared to the wild type after 70 days of growth. We propose that a steeper root growth angle modulated by ZmCIPK15 will facilitate efforts to develop new crop varieties with optimal root architecture for improved performance under edaphic stress.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Design and performance of Soft Gamma-ray Detector onboard the Hitomi (ASTRO-H) satellite

Hitomi (ASTRO-H) was the sixth Japanese x-ray satellite that carried instruments with exquisite energy resolution of <7 eV and broad energy coverage of 0.3 to 600 keV. The Soft Gamma-ray Detector (SGD) was the Hitomi instrument that observed the highest energy band (60 to 600 keV). The SGD design achieves a low background level by combining active shields and Compton cameras where Compton kinematics is utilized to reject backgrounds coming from outside of the field of view. A compact and highly efficient Compton camera is realized using a combination of silicon and cadmium telluride semiconductor sensors with a good energy resolution. Compton kinematics also carries information for gamma-ray polarization, making the SGD an excellent polarimeter. Following several years of development, the satellite was successfully launched on February 17, 2016. After proper functionality of the SGD components were verified, the nominal observation mode was initiated on March 24, 2016. The SGD observed the Crab Nebula for approximately two hours before the spacecraft ceased to function on March 26, 2016. We present concepts of the SGD design followed by detailed description of the instrument and its performance measured on ground and in orbit.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Ab initio GGA+U investigations of the structural, electronic, and magnetic properties of Cd 1-x Mn x Te alloy

The structural, electronic and magnetic properties of Cd 1-x Mn x Te alloy in the zinc-blende (ZB) phase within the framework of spin-polarized density functional theory using the generalized gradient approximation (GGA) are studied. In particular, we employ GGA+U SIC method that gives a better description of systems with strong Coulomb correlations of the d-electrons. First, we discuss implementation of GGA+U method to the ground state calculations of pure CdTe and ferromagnetic MnTe. The alloy is modelled at some selected compositions by ordered structures described in terms of periodically repeated supercells for the compositions x = 0.25, 0.5, and 0.75. The compositional dependence of the lattice constant, electronic band structure and partial densities of states of ferromagnetic Cd 1-x Mn x Te alloy are studied. We estimate the spin-exchange splitting energies produced by the Mn 3d-states and determine the exchange constants for the conduction and valence bands of the alloy. The energy positions of the occupied and unoccupied Mn 3d-bands in the electronic structure of ferromagnetic Cd 1-x Mn x Te alloy are also presented. Our calculations using GGA+U SIC approach agree well with the available experimental data and other calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Trinal Nature of the Excitation of Bulk Plasmons by a Fast Charged Particle at Grazing Incidence on the Interface between Vacuum and a Metal with Strong Spatial Dispersion

The excitation and propagation of bulk and surface (surface waves of transition radiation of plasmons at frequencies above the plasma frequency) plasma waves by incident electrons moving both in vacuum toward the surface of a metal and inside the metal whose boundary elastically and spectacularly reflects internal nonequilibrium electrons have been analyzed. In contrast to work [B. N. Libenson, J. Exp. Theor. Phys. 113, 553 (2011)], attention in this work is focused on the influence of surface effects on bulk-plasmon excitation by incident electrons. The probabilities and spectra of single characteristic energy loss of an intermediate- energy electron (50–500 eV) moving at an angle to the surface of the medium in three regions: in vacuum, in the medium, and again in vacuum after the electron leaves the medium are calculated. The kinetic approximation is used for the dielectric function, where the entire range of the plasmon spectrum is taken into account correctly for the problem under consideration. In the indicated energy range of incident electrons, surface effects, on the one hand, significantly reduces the probability of excitation of bulk plasma waves in the medium with strong spatial dispersion, in particular, as compared to the results obtained in [B.N. Libenson, J. Exp. Theor. Phys. 113, 553 (2011)], where surface effects were disregarded and the probability of bulkplasmon excitation by a 200-eV electron incident and emitted perpendicularly to the boundary is about one third of that in the unbounded medium. On the other hand, at grazing incidence from vacuum, the probability of transition radiation of bulk plasmons increases significantly and can lead to a change in the character of the angular dependence of the intensity of bulk plasma energy loss. Thus, the main result of this work is that a decrease in the glancing angle of the fast electron with respect to the vacuum–metal interface is accompanied both by an increase in the contribution from the transition mechanism to the probability of bulk-plasmon excitation in the vacuum region and by a decrease in the contribution from Cherenkov and bremsstrahlung mechanisms of excitation in the medium. The probability of bulk-plasmon excitation in the vacuum region exceeds the probability of excitation at the further motion of the electron in metallic aluminum at angles of incidence larger than 65°, 70°, and 75° at the energies E = 200, 350, and 500 eV, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗