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At least 829 records · Page 46

Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory

Constrained-occupancy delta-self-consistent-field (ΔSCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1s core excitations that have become increasingly important for characterizing transition-metal oxides and understanding strong electronic correlation. The ΔSCF approach, in its current single-particle form, systematically underestimates the pre-edge intensity for chosen oxides, despite its success in weakly correlated systems. By contrast, the Bethe-Salpeter equation within MBPT predicts much better line shapes. This motivates one to reexamine the many-electron dynamics of x-ray excitations. We find that the single-particle ΔSCF approach can be rectified by explicitly calculating many-electron transition amplitudes, producing x-ray spectra in excellent agreement with experiments. This study paves the way to accurately predict x-ray near-edge spectral fingerprints for physics and materials science beyond the Bethe-Salpether equation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Impact of Nuclear Deformation on Relativistic Heavy-Ion Collisions: Assessing Consistency in Nuclear Physics across Energy Scales

In the hydrodynamic framework of heavy-ion collisions, elliptic flow v 2 is sensitive to the quadrupole deformation β of the colliding ions. This enables one to test whether the established knowledge on the low-energy structure of nuclei is consistent with collider data from high-energy experiments. We derive a formula based on generic scaling laws of hydrodynamics to relate the difference in v 2 measured between collision systems that are close in size to the value of β of the respective species. We validate our formula in simulations of 238 U + 238 U and 197 Au + 197 Au collisions at top Relativistic Heavy Ion Collider (RHIC) energy, and subsequently apply it to experimental data. Using the deformation of 238 U from low-energy experiments, we find that RHIC v 2 data implies 0.16 ≲ | β | ≲ 0.20 for 197 Au nuclei, i.e., significantly more deformed than reported in the literature, posing an interesting issue in nuclear phenomenology.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Observation of a J / ψ Λ Resonance Consistent with a Strange Pentaquark Candidate in B - → J / ψ Λ p ¯ Decays

An amplitude analysis of Β - → J/ψ⁢Λ⁢$\overline{p}$ decays is performed using 4400 signal candidates selected on a data sample of pp collisions recorded at center-of-mass energies of 7, 8, and 13 TeV with the LHCb detector, corresponding to an integrated luminosity of 9 fb -1 . A narrow resonance in the J/ψ⁢Λ system, consistent with a pentaquark candidate with strangeness, is observed with high significance. The mass and the width of this new state are measured to be 4338.2±0.7±0.4 MeV and 7.0±1.2±1.3 MeV, where the first uncertainty is statistical and the second systematic. The spin is determined to be 1/2 and negative parity is preferred. Because of the small Q-value of the reaction, the most precise single measurement of the B- mass to date, 5279.44±0.05±0.07 MeV, is obtained.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

All-electron quasiparticle self-consistent GW band structures for SrTiO 3 including lattice polarization corrections in different phases

The electronic band structure of SrTiO3 is investigated in the all-electron quasiparticle self-consistent GW (QSGW) approximation. Unlike previous pseudopotential-based QSGW or single-shot G0W0 calculations, the gap is found to be significantly overestimated compared to experiment. After putting in a correction for the underestimate of the screening by the random phase approximation in terms of a 0.8Σ approach, the gap is still overestimated. The 0.8Σ approach is discussed and justified in terms of various recent literature results including electron-hole corrections. Adding a lattice polarization correction (LPC) in the q→0 limit for the screening of W, agreement with experiment is recovered. The LPC is alternatively estimated using a polaron model. Here, we apply our approach to the cubic and tetragonal phases as well as a hypothetical layered postperovskite structure and find that the local density approximation (LDA) to GW gap correction is almost independent of structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent GW

Halide perovskites constitute a chemically diverse class of crystals with great promise as photovoltaic absorber materials, featuring band gaps between about 1 and 3.5 eV depending on composition. Their diversity calls for a general computational approach to predicting their band gaps. However, such an approach is still lacking. Here, we use density functional theory (DFT) and ab initio many-body perturbation theory within the GW approximation to compute the quasiparticle or fundamental band gap of a set of ten representative halide perovskites: CH 3 NH 3 PbI 3 ( MAPbI 3 ), MAPbBr 3 , CsSnBr 3 , ( MA ) 2 BiTlBr 6 , Cs 2 TlAgBr 6 , Cs 2 TlAgCl 6 , Cs 2 BiAgBr 6 , Cs 2 InAgCl 6 , Cs 2 SnBr 6 , and Cs 2 Au 2 I 6 . Comparing with recent measurements, we find that a standard generalized gradient exchange-correlation functional can significantly underestimate the experimental band gaps of these perovskites, particularly in cases with strong spin-orbit coupling (SOC) and highly dispersive band edges, to a degree that varies with composition. We show that these nonsystematic errors are inherited by one-shot G 0 W 0 and eigenvalue self-consistent GW 0 calculations, demonstrating that semilocal DFT starting points are insufficient for MAPbI 3 , MAPbBr 3 , CsSnBr 3 , ( MA ) 2 BiTlBr 6 , Cs 2 TlAgBr 6 , and Cs 2 TlAgCl 6 . On the other hand, we find that DFT with hybrid functionals leads to an improved starting point and G W 0 results in better agreement with experiment for these perovskites. Our results suggest that G W 0 with hybrid functional-based starting points are promising for predicting band gaps of systems with large SOC and dispersive bands in this technologically important class of semiconducting crystals.</

36 MATERIALS SCIENCE↗

Quasiparticle self-consistent GW band structures and phase transitions of LiAlO 2 in tetrahedrally and octahedrally coordinated structures

In this work, a first-principles computational study is presented of various phases of LiAlO 2 . The relative total energies and equations of state of the α, β, and γ phases are determined after structural relaxation of each phase. The β and γ tetrahedral phases are found to be very close in energy and lattice volume with the γ phase having the lowest energy. The octahedral α phase is a high-pressure phase and the transition pressure from the γ and β phases to α is determined to be about 1 GPa. The electronic band structures of each phase at their own equilibrium volume are determined using the quasiparticle self-consistent (QS) GW method as well as using the 0.8 Σ approach in which the QS GW self-energy is reduced by a factor of 0.8 to correct for the underscreening of W in QS GW. The effective masses of the band edges and the nature of the band gaps are presented. The lowest energy γ phase is found to have a pseudodirect gap of 7.69 eV. The gap is direct at Γ but corresponds to a dipole forbidden transition. The imaginary part of the dielectric function and the absorption coefficient are calculated in the long-wavelength limit and the random phase approximation, without local field or electron-hole interaction effects for each phase, and their anisotropies are discussed. Si doping on the Al site is investigated as a possible n-type dopant in γ-LiAlO 2 using a 128-atom supercell corresponding to 3.125% Si on the Al sublattice in the generalized gradient approximation and a smaller 16-atom cell with 25% Si in the QS GW approximation. The Si is found to significantly perturb the conduction band and lower the gap but a clearly separated deep donor defect level is not found. However, the donor binding energy is still expected to be relatively deep, on the order of a few tenths eV in the hydrogenic effective mass approximation.

36 MATERIALS SCIENCE↗

Metriplectic four-bracket algorithm for constructing thermodynamically consistent dynamical systems

A unified thermodynamic algorithm is presented for constructing thermodynamically consistent dynamical systems, i.e., systems that have Hamiltonian and dissipative parts that conserve energy while producing entropy. The algorithm is based on the metriplectic 4-bracket given in Morrison and Updike [Phys. Rev. E 109, 045202 (2024)]. A feature of the unified thermodynamic algorithm is the force-flux relation 𝐉 𝛼 =−𝐿 𝛼⁢𝛽 𝛁(𝛿⁢𝐻⁡/𝛿⁢𝜉 𝛽 ) for phenomenological coefficients 𝐿 𝛼⁢𝛽 , Hamiltonian 𝐻, and dynamical variables 𝜉 𝛽 . The algorithm is applied to the Navier-Stokes-Fourier, the Cahn-Hilliard-Navier-Stokes, and Brenner-Navier-Stokes-Fourier systems, and significant generalizations of these systems are obtained.

Multiphase flows↗

Electronic structure and exchange interactions in altermagnetic MnGeP 2 in the quasiparticle self-consistent G W approach

The quasiparticle self-consistent 𝐺⁡𝑊 method is used to study the electronic band structure, optical dielectric function, and exchange interactions in chalcopyrite, 𝐼⁢ ‾ 4 ⁢2⁢𝑑, structure MnGeP 2 . The material is found to be an antiferromagnetic semiconductor with a lowest direct gap of 2.44 eV at the Γ point and a lower indirect gap of 1.87 eV from Γ to 𝑀. The material is an altermagnet because the two magnetic atoms of opposite spin are related by a twofold rotation operation perpendicular to the main fourfold rotation inversion axis. The spin splittings along a low symmetry line like 𝑃⁢𝑁 is sizable while at k points on the diagonal mirror planes or on the twofold symmetry axes the spin splitting is zero. The exchange interactions are calculated using a linear response approach. The antiferromagnetic exchange interaction between nearest neighbors in the primitive unit cell is dominating and found to be slightly decreasing upon carrier doping but not sufficiently to change the interaction to become ferromagnetic. The bare (noninteracting) and interacting transverse spin susceptibilities, which provide interatomic site exchange interactions after averaging over the muffin-tin spheres, are calculated from the 𝐺⁡𝑊 band structure and wave functions. From these exchange interactions, the spin wave spectra are obtained along the high symmetry lines and the Néel temperature is calculated using the mean-field and Tyablikov estimations. The dielectric function and the optical absorption spectra are calculated including excitonic effects using the Bethe Salpeter equation. The exchange interactions around Mn Ge defect sites is also studied. While we find it can generate ferromagnetic interactions with neighboring spins, we did not find direct evidence of producing an overall ferromagnetic phase. First, if Mn antisites are introduced by exchanging Mn with a nearby Ge, the interactions stay largely antiferromagnetic. Second, when we add additional Mn, in other words in Mn-rich stoichiometry, the Mn Ge antisites produce a strong ferromagnetic interaction primarily with the Mn in the same basal plane but weaker ferromagnetic interaction with adjacent plane Mn. The interactions between regular lattice Mn stay antiferromagnetic as before and thus favor keeping the antiferromagnetic order along the [001] direction. Adding Mn antisites, however, does lead to a metallic band structure.

36 MATERIALS SCIENCE↗

Mapping the gas density with the kinematic Sunyaev-Zel’dovich and patchy screening effects: A self-consistent comparison

The secondary anisotropies of the cosmic microwave background (CMB) provide a wealth of astrophysical and cosmological information. Pairing measurements of the CMB temperature map obtained by DR5 of the Atacama Cosmology Telescope (ACT) with the imaging survey conducted by the Dark Energy Spectroscopic Instrument for the purposes of target selection, DECaLS DR9, we investigate two effects that are sensitive to the gas density 𝜏: kinematic Sunyaev-Zel’dovich (kSZ) and patchy screening or anisotropic screening (resulting from the Thomson scattering of CMB photons away from the line-of-sight by free electrons). In particular, we measure the stacked profiles of the gas density around luminous red galaxies (LRGs) at a mean redshift of 𝑧 ≈ 0.7. We detect the kSZ signal at 7.2⁢𝜎, and we find a signal at ∼ 4.1⁢𝜎 for the patchy screening estimator, which is in excess relative to the kSZ signal. We attribute this excess to contamination from CMB lensing. Here, we demonstrate the effect of lensing using 𝑁-body simulations, and we show that the screening signal is dominated by it. Accounting for lensing, our measurement places a 95% upper bound on the optical depth of the Extended DESI LRG sample of 𝜏 < 2.5 10 −4 for a mean value of the sample of 𝜏 ≈ 1.6 10 −4 . Furthermore, via hydro simulations, we show that the underlying optical depth signal measured by both effects (after removing the CMB lensing contribution) is in perfect agreement when adopting either a compensated aperture photometry (CAP) filter or a high-pass filter. Consistent with previous measurements, we see evidence for excess baryonic feedback around DESI LRGs in the patchy screening measurement. In the future, when both effects can be measured with high signal-to-noise, one can measure the amplitude ratio between them, which is proportional to the root-mean-square velocity of the host halo sample, and even place constraints on velocity-sensitive models such as modified gravity and phantom dark energy.

Astrophysical & cosmological simulations↗

New consistency tests for high-accuracy measurements of X-ray mass attenuation coefficients by the X-ray extended-range technique

An extension of the X-ray extended-range technique is described for measuring X-ray mass attenuation coefficients by introducing absolute measurement of a number of foils - the multiple independent foil technique. Illustrating the technique with the results of measurements for gold in the 38-50 keV energy range, it is shown that its use enables selection of the most uniform and well defined of available foils, leading to more accurate measurements; it allows one to test the consistency of independently measured absolute values of the mass attenuation coefficient with those obtained by the thickness transfer method; and it tests the linearity of the response of the counter and counting chain throughout the range of X-ray intensities encountered in a given experiment. In light of the results for gold, the strategy to be ideally employed in measuring absolute X-ray mass attenuation coefficients, X-ray absorption fine structure and related quantities is discussed.

58 GEOSCIENCES↗

Structure of Rhodococcus equi virulence-associated protein B (VapB) reveals an eight-stranded antiparallel β-barrel consisting of two Greek-key motifs

The structure of VapB, a member of the Vap protein family that is involved in virulence of the bacterial pathogen R. equi, was determined by SAD phasing and reveals an eight-stranded antiparallel β-barrel similar to avidin, suggestive of a binding function. Made up of two Greek-key motifs, the topology of VapB is unusual or even unique. Members of the virulence-associated protein (Vap) family from the pathogen Rhodococcus equi regulate virulence in an unknown manner. They do not share recognizable sequence homology with any protein of known structure. VapB and VapA are normally associated with isolates from pigs and horses, respectively. To contribute to a molecular understanding of Vap function, the crystal structure of a protease-resistant VapB fragment was determined at 1.4 Å resolution. The structure was solved by SAD phasing employing the anomalous signal of one endogenous S atom and two bound Co ions with low occupancy. VapB is an eight-stranded antiparallel β-barrel with a single helix. Structural similarity to avidins suggests a potential binding function. Unlike other eight- or ten-stranded β-barrels found in avidins, bacterial outer membrane proteins, fatty-acid-binding proteins and lysozyme inhibitors, Vaps do not have a next-neighbour arrangement but consist of two Greek-key motifs with strand order 41238567, suggesting an unusual or even unique topology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Endogenous Interface Pricing for Consistent Transmission–Distribution Co-Optimization With Discrete Distribution Controls

This paper proposes an endogenous interface pricing model for day-ahead transmission–distribution co-optimization that co-determines the interface locational marginal price (LMP) and the transmission–distribution exchange, ensuring price–dispatch consistency while optimally scheduling discrete distribution controls. The formulation couples a DC optimal power flow (OPF) with a branch-flow AC OPF that schedules distributed energy resources (DERs), tap-changer settings, capacitor banks (CBs), and multi-period energy storage systems (ESSs) under feeder voltage and current limits, and is solved as a mixed-integer second-order cone program (MISOCP). In a T14–D33 system, coordinated device scheduling recovers about 90% of the distribution-to-transmission export achievable in a reference case that ignores distribution network (DN) limits, while satisfying a 1.05 p.u. voltage upper bound. In a T39–D34/D37/D123 system, a sequential decoupled benchmark produces interface LMP distortions up to 12.5% and a 7.28% mismatch in net export energy, whereas the proposed model removes these distortions and the associated settlement mismatches. Second-order cone (SOC) relaxation gaps remain below $10^{-3}$ in all cases.

Noh, Seung-Gil↗

Toward Consistent High-Fidelity Quantum Learning on Unstable Devices via Efficient In-Situ Calibration

In the near-term noisy intermediate-scale quantum (NISQ) era, high noise will significantly reduce the fidelity of quantum computing. What's worse, recent works reveal that the noise on quantum devices is not stable, that is, the noise is dynamically changing over time. This leads to an imminent challenging problem: At run-time, is there a way to efficiently achieve a consistent high-fidelity quantum system on unstable devices? To study this problem, we take quantum learning (a.k.a., variational quantum algorithm) as a vehicle, which has a wide range of applications, such as combinatorial optimization and machine learning. A straightforward approach is to optimize a variational quantum circuit (VQC) with a parameter-shift approach on the target quantum device before using it; however, the optimization has an extremely high time cost, which is not practical at run-time. To address the pressing issue, in this paper, we proposed a novel quantum pulse-based noise adaptation framework, namely QuPAD. In the proposed framework, first, we identify that the CNOT gate is the fidelity bottleneck of the conventional VQC, and we employ a more robust parameterized multi-qubit gate (i.e., Rzx gate) to replace CNOT gate. Second, by benchmarking Rzx gate with different parameters, we build a fitting function for each coupling qubit pair, such that the deviation between the theoretic output of Rzx gate and its on-device output under a given pulse amplitude and duration can be efficiently predicted. On top of this, an evolutionary algorithm is devised to identify the pulse amplitude and duration of each Rzx gate (i.e., calibration) and find the quantum circuits with high fidelity. Experiments show that the runtime on quantum devices of QuPAD with 8–10 qubits is less than 15 minutes, which is up to 270 x faster than the parameter-shift approach. In addition, compared to the vanilla VQC as a baseline, QuPAD can achieve 59.33% accuracy gain on a classification task, and average 66.34% closer to ground state energy for molecular simulation.

Hu, Zhirui↗

Cycle-Consistent Adversarial Networks for Realistic Pervasive Change Generation in Remote Sensing Imagery

This paper introduces a new method of generating realistic pervasive changes in the context of evaluating the effectiveness of change detection algorithms in controlled settings. The method - a cycle-consistent adversarial network (CycleGAN) - requires low quantities of training data to generate realistic changes. Here we show an application of CycleGAN in creating realistic snow-covered scenes of multispectral Sentinel-2 imagery, and demonstrate how these images can be used as a test bed for anomalous change detection algorithms.

97 MATHEMATICS AND COMPUTING↗

Switchgrass ( Panicum Virgatum ) and Miscanthus ( Miscanthus × Giganteus ) Long-Term Yield Patterns Reveal Consistent Productivity Declines

Perennial grasses like switchgrass ( Panicum virgatum ) and miscanthus ( Miscanthus × giganteus ) are expected to supply a substantial amount of the United States bioeconomy's feedstock demand. However, uncertainties around their long-term yields challenge the viability of their potential and limit their wider adoption. To resolve their long-term yield patterns, we analyzed over 200 plantings of switchgrass and miscanthus across Michigan and Wisconsin, USA, measured over 5–15 years. We found a consistent two-phase long-term yield dynamic; during a yield-building phase , peak yields occurred within 4–5 years after planting, followed by a yield-decline phase in which switchgrass and miscanthus lost 30%–47% and 14%–40% of peak yields, respectively. Among the potential drivers of this dynamic and the yield decline, we found that weather conditions had little impact, as the variation across years was not large enough to drive the observed yield differences. Added nitrogen increased peak yields by 10%–20% and attenuated the yield decline by 20%–50%. However, since fertilized stands still showed a yield decline, other factors became limiting as stands aged. This conserved long-term yield dynamic has direct implications on management. A farm-to-gate economic analysis suggests replanting switchgrass and miscanthus 5 and 9 years following their peak yields maximizes profit over a 30-year time horizon. Results call for further management and breeding strategies to mitigate the yield-decline phase, and for reparameterization of global bioenergy models with carbon capture and storage, which may overestimate yields and the economic and environmental benefits of crops grown for bioenergy feedstocks.

bioenergy↗

A Minimum Creep Rate for 2-1/4Cr-1Mo Steel Consistent With the ASME Section III, Division 5 Rules

This technical note describes a minimum creep rate model for 2-1/4Cr-1Mo steel that is consistent with the current creep strain equation embedded in the ASME Boiler & Pressure Vessel Code Section III, Division 5, Subsection HB, Subpart B isochronous stress–strain curves. Minimum creep rate models for all the Section III, Division 5 Class A materials are required for the development of improved high temperature design methods. Of all the Class A materials, only 2-1/4Cr-1Mo does not have a readily identifying minimum creep rate term in the current isochronous stress–strain curve model.

36 MATERIALS SCIENCE↗

SU-E-T-96: Demonstration of a Consistent Method for Correcting Surface Dose Measurements Using Both Solid State and Ionization Chamber Detectors

Purpose: To compare the surface dose (SD) measured using a PTW 30-360 extrapolation chamber with different commonly used dosimeters (Ds): parallel plate ion chambers (ICs): RMI-449 (Attix), Capintec PS-033, PTW 30-329 (Markus) and Memorial; TLD chips (cTLD), TLD powder (pTLD), optically stimulated (OSLs), radiochromic (EXR2) and radiographic (EDR2) films, and to provide an intercomparison correction to Ds for each of them. Methods: Investigations were performed for a 6 MV x-ray beam (Varian Clinac 2300, 10x10 cm{sup 2} open field, SSD = 100 cm). The Ds were placed at the surface of the solid water phantom and at the reference depth dref=1.7cm. The measurements for cTLD, OSLs, EDR2 and EXR2 were corrected to SD using an extrapolation method (EM) indexed to the baseline PTW 30-360 measurements. A consistent use of the EM involved: 1) irradiation of three Ds stacked on top of each other on the surface of the phantom; 2) measurement of the relative dose value for each layer; and, 3) extrapolation of these values to zero thickness. An additional measurement was performed with externally exposed OSLs (eOSLs), that were rotated out of their protective housing. Results: All single Ds measurements overestimated the SD compared with the extrapolation chamber, except for Attix IC. The closest match to the true SD was measured with the Attix IC (− 0.1%), followed by pTLD (0.5%), Capintec (4.5%), Memorial (7.3%), Markus (10%), cTLD (11.8%), eOSL (12.8%), EXR2 (14%), EDR2 (14.8%) and OSL (26%). The EM method of correction for SD worked well for all Ds, except the unexposed OSLs. Conclusion: This EM cross calibration of solid state detectors with an extrapolation or Attix chamber can provide thickness corrections for cTLD, eOSLs, EXR2, and EDR2. Standard packaged OSLs were not found to be simply corrected.

60 APPLIED LIFE SCIENCES↗

TU-A-12A-01: Consistency of Lung Expansion and Contraction During Respiration: Implications for Quantitative Imaging

Purpose: Four-dimensional computed tomography (4DCT) can be used to evaluate longitudinal changes in pulmonary function. The sensitivity of such measurements to identify function change may be improved with reproducible breathing patterns. The purpose of this study was to determine if inhale was more consistent than exhale, i.e., lung expansion during inhalation compared to lung contraction during exhalation. Methods: Repeat 4DCT image data acquired within a short time interval from 8 patients. Using a tissue volume preserving deformable image registration algorithm, Jacobian ventilation maps in two scanning sessions were computed and compared on the same coordinate for reproducibility analysis. Equivalent lung volumes (ELV) were used for 5 subjects and equivalent title volumes (ETV) for the 3 subjects who experienced a baseline shift between scans. In addition, gamma pass rate was calculated from a modified gamma index evaluation between two ventilation maps, using acceptance criterions of 2mm distance-to-agreement and 5% ventilation difference. The gamma pass rates were then compared using paired t-test to determine if there was a significant difference. Results: Inhalation was more reproducible than exhalation. In the 5 ELV subjects 78.5% of the lung voxels met the gamma criteria for expansion during inhalation when comparing the two scans, while significantly fewer (70.9% of the lung voxels) met the gamma criteria for contraction during exhalation (p = .027). In the 8 total subjects analyzed the average gamma pass rate for expansion during inhalation was 75.2% while for contraction during exhalation it was 70.3%; which trended towards significant (p = .064). Conclusion: This work implies inhalation is more reproducible than exhalation, when equivalent respiratory volumes are considered. The reason for this difference is unknown. Longitudinal investigation of pulmonary function change based on inhalation images appears appropriate for Jacobian-based measure of lung tissue expansion. NIH Grant: R01 CA166703.

60 APPLIED LIFE SCIENCES↗