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At least 253 records · Page 14

Weak charge form factor and radius of 208 Pb through parity violation in electron scattering

We use distorted wave electron scattering calculations to extract the weak charge form factor F W ($\bar{q}$), the weak charge radius R W , and the point neutron radius R n , of 208 Pb from the PREX parity violating asymmetry measurement. The form factor is the Fourier transform of the weak charge density at the average momentum transfer $\bar{q}$ = 0.475 fm -1 . We find F W ($\bar{q}$) = 0.204 ± 0.028(exp) ± 0.001(model). We use the Helm model to infer the weak radius from F W ($\bar{q}$). We find RW = 5.826 ± 0.181(exp) ± 0.027(model) fm. Here the exp error includes PREX statistical and systematic errors, while the model error describes the uncertainty in R W from uncertainties in the surface thickness σ of the weak charge density. The weak radius is larger than the charge radius, implying a 'weak charge skin' where the surface region is relatively enriched in weak charges compared to (electromagnetic) charges. We extract the point neutron radius R n = 5.751 ± 0.175 (exp) ± 0.026(model) ± 0.005(strange) fm, from R W . Here there is only a very small error (strange) from possible strange quark contributions. We find R n to be slightly smaller than R W because of the nucleon's size. As a result, we find a neutron skin thickness of R n -R p = 0.302 ± 0.175 (exp) ± 0.026 (model) ± 0.005 (strange) fm, where R p is the point proton radius.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

$B \to \pi \ell \nu$ and $B_s \to K \ell \nu$ form factors and $|V_{ub}|$ from 2+1-flavor lattice QCD with domain-wall light quarks and relativistic heavy quarks

We calculate the form factors for B → πℓν and B s → Kℓν decay in dynamical lattice quantum chromodynamics (QCD) using domain-wall light quarks and relativistic b-quarks. We use the (2+1)-flavor gauge-field ensembles generated by the RBC and UKQCD collaborations with the domain-wall fermion action and Iwasaki gauge action. For the b-quarks we use the anisotropic clover action with a relativistic heavy-quark interpretation. We analyze data at two lattice spacings of a ≈ 0.11, 0.086 fm with unitary pion masses as light as M π ≈ 290 MeV. We simultaneously extrapolate our numerical results to the physical light-quark masses and to the continuum and interpolate in the pion/kaon energy using SU(2) “hard-pion” chiral perturbation theory for heavy-light meson form factors. We provide complete systematic error budgets for the vector and scalar form factors f + (q 2 ) and f 0 (q 2 ) for both B → πℓν and B s → Kℓν at three momenta that span the q 2 range accessible in our numerical simulations. Next we extrapolate these results to q 2 = 0 using a model-independent z-parametrization based on analyticity and unitarity. We present our final results for f + (q 2 ) and f 0 (q 2 )as the coefficients of the series in z and the matrix of correlations between them; this provides a parametrization of the form factors valid over the entire allowed kinematic range. Our results agree with other three-flavor lattice-QCD determinations using staggered light quarks, and have comparable precision, thereby providing important independent cross-checks. Both B → πℓν and B s → Kℓν decays enable determinations of the Cabibbo-Kobayashi-Maskawa matrix element |V ub |. Furthermore, we perform a combined z-fit of our numerical B → πℓν form-factor data with the experimental measurements of the branching fraction from BABAR and Belle leaving the relative normalization as a free parameter; we obtain |V ub | = 3.61(32)×10 -3 , where the error includes statistical and all systematic uncertainties. The same approach can be applied to the decay B s → Kℓν to provide an alternative determination of |V ub | once the process has been measured experimentally. In anticipation of future experimental measurements, we make predictions for B → πℓν and B s → Kℓν differential branching fractions and forward-backward asymmetries in the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide

The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as a way to calculate properties of solid materials with high accuracy. However, the framework for the calculation of properties such as total energies, atomization energies, and excited state energies is not yet fully established. Several outstanding questions remain as to the effect of pseudopotentials, the magnitude of the fixed node error, and the size of supercell finite size effects. Here, we consider in detail the semiconductors ZnSe and ZnO and carry out systematic studies to assess the magnitude of the energy differences arising from controlled and uncontrolled approximations in DMC. The former include time step errors and supercell finite size effects for ground and optically excited states, and the latter include pseudopotentials, the pseudopotential localization approximation, and the fixed node approximation. We find that for these compounds, the errors can be controlled to good precision using modern computational resources and that quantum Monte Carlo calculations using Dirac-Fock pseudopotentials can offer good estimates of both cohesive energy and the gap of these systems. We do however observe differences in calculated optical gaps that arise when different pseudopotentials are used.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

B -meson decay constants from 2 + 1 -flavor lattice QCD with domain-wall light quarks and relativistic heavy quarks

We calculate the B-meson decay constants f B , f B s , and their ratio in unquenched lattice QCD using domain-wall light quarks and relativistic b quarks. We use gauge-field ensembles generated by the RBC and UKQCD collaborations using the domain-wall fermion action and Iwasaki gauge action with three flavors of light dynamical quarks. We analyze data at two lattice spacings of a ≈ 0.11, 0.086 fm with unitary pion masses as light as M π ≈ 290 MeV; this enables us to control the extrapolation to the physical light-quark masses and continuum. For the b quarks we use the anisotropic clover action with the relativistic heavy-quark interpretation, such that discretization errors from the heavy-quark action are of the same size as from the light-quark sector. We renormalize the lattice heavy-light axial-vector current using a mostly nonperturbative method in which we compute the bulk of the matching factor nonperturbatively, with a small correction, that is close to unity, in lattice perturbation theory. We also improve the lattice heavy-light current through O(α s a). We extrapolate our results to the physical light-quark masses and continuum using SU(2) heavy-meson chiral perturbation theory, and provide a complete systematic error budget. We obtain f B 0 = 199.5(12.6) MeV, f B + =195.6(14.9) MeV, f B s =235.4(12.2) MeV, f B s /f B 0 =1.197(50), and f B s /f B + =1.223(71), where the errors are statistical and total systematic added in quadrature. Finally, these results are in good agreement with other published results and provide an important independent cross-check of other three-flavor determinations of B-meson decay constants using staggered light quarks.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Angular systematics-free cosmological analysis of galaxy clustering in configuration space

ABSTRACT Galaxy redshift surveys are subject to incompleteness and inhomogeneous sampling due to the various constraints inherent to spectroscopic observations. This can introduce systematic errors on the summary statistics of interest, which need to be mitigated in cosmological analysis to achieve high accuracy. Standard practices involve applying weighting schemes based on completeness estimates across the survey footprint, possibly supplemented with additional weighting schemes accounting for density-dependent effects. In this work, we concentrate on pure angular systematics and describe an alternative approach consisting in analysing the galaxy two-point correlation function where angular modes are nulled. By construction, this procedure removes all possible known and unknown sources of angular observational systematics, but also part of the cosmological signal. We use a modified Landy–Szalay estimator for the two-point correlation function that relies on an additional random catalogue where angular positions are randomly drawn from the galaxy catalogue, and provide an analytical model to describe this modified statistic. We test the model by performing an analysis of the full anisotropic clustering in mock catalogues of luminous red and emission-line galaxies at 0.43 < z < 1.1. We find that the model fully accounts for the modified correlation function in redshift space, without introducing new nuisance parameters. The derived cosmological parameters from the analysis of baryon acoustic oscillations and redshift-space distortions display slightly larger statistical uncertainties, mostly for the growth rate of structure parameter fσ8 that exhibits a $50{{\ \rm per\ cent}}$ statistical error increase, but free from angular systematic error.

79 ASTRONOMY AND ASTROPHYSICS↗

CHEMICAL COMPOSITION OF THE COMPONENTS OF ECLIPSING BINARY STAR ZZ BOOTIS

We investigated ZZ Boo using a high-resolution (R = 80,000) spectrum obtained at the BOES echelle spectrograph attached to a 1.8 m telescope at the Bohuynsan observatory in Korea. The atmospheric parameters of the components were found using the published photometrical observations and the abundance analysis of iron lines: the flux ratio of the components F{sub A} /F{sub B} = 1.12 {+-} 0.15, the effective temperatures of the components T{sub eff} = 6860 {+-} 20 K and 6930 {+-} 20 K, the surface gravities log g = 3.72 {+-} 0.10 and 3.84 {+-} 0.10, the metallicities [Fe/H] = -0.10 {+-} 0.08 and -0.03 {+-} 0.10, and the projected rotation velocities vsin i = 11.9 {+-} 0.4 km s{sup -1} and 19.3 {+-} 0.8 km s{sup -1} for the primary and secondary components, respectively. The pointed errors are the formal errors of the methods used; the systematic errors of the temperatures, gravities, metallicities, and projected rotational velocities can be as high as 250-300 K, 0.3 dex, 0.15 dex, and 4 km s{sup -1}, respectively. The abundances of 24 and 22 chemical elements were determined in the atmospheres of the components. The abundance pattern of the primary component shows the solar or slightly undersolar abundances of all elements. CNO abundances are close to solar values. The abundance pattern of this component resembles those of {lambda} Boo type stars. The abundances of light elements, except oxygen, in the atmosphere of the secondary component are practically solar. The abundances of barium and two detected lanthanides are close to the solar values; the overabundance of oxygen is 0.9 dex. The abundances of two components are evidently different. The comparison of relative abundances with the condensation temperatures and second ionization potentials of the elements confirms the difference in abundance patterns and allows discussion of the different accretion scenarios for two components of this binary system.

79 ASTRONOMY AND ASTROPHYSICS↗

Analytic Chromaticity Formulas for the Muon g -2 experiment at fermilab

The Muon g-2 Experiment (E989) at Fermilab measured the muon anomalous magnetic moment aμ with unprecedented precision of 127 ppb using a storage ring. The experiment pushed the limits in terms of accuracy and systematic errors. Achieving the 78-ppb total systematic uncertainty required precise beam dynamics modeling and corrections for effects on the measured muon precession frequency. Here, we derived the first analytic aberration formulas up to the second order for the muon g-2 storage ring’s combined-function electrostatic quadrupoles (superimposed magnetic dipole and electric quadrupole fields) using an order-by-order perturbation method. From these, we obtained the exact chromaticity formulas for three ring models of different granularity and validated them against numerical calculations using COSY INFINITY, achieving analytic-numerical agreement to ⁠$\mathscr{O}(10^{-10})$. This work resolved discrepancies between previous approximate derivations and provided essential beam dynamics results for Runs 4-6 analyses. We also calculated nonlinear chromaticities up to ninth order. The experiment completed its final Run 6 in July 2023, collecting 21 times more data than the previous muon g-2 experiment at Brookhaven National Laboratory, with the final result announced in June 2025.

aberrations↗

Hadronic light-by-light contribution to the muon anomaly from lattice QCD with infinite volume QED at physical pion mass

The hadronic light-by-light scattering contribution to the muon anomalous magnetic moment, (g–2)⁢/2, is computed in the infinite volume QED framework with lattice QCD. We report $a^{HLbL}_μ$ = 12.47⁢(1.15)⁢(0.95) ×10 –10 where the first error is statistical and the second systematic. The result is mainly based on the 2+1 flavor Möbius domain wall fermion ensemble with inverse lattice spacing a –1 = 1.73 GeV, lattice size L = 5.5 fm, and m π = 139 MeV, generated by the RBC-UKQCD collaborations. The leading systematic error of this result comes from the lattice discretization. This result is consistent with previous determinations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Simulations of a PSD Plastic Neutron Collar for Assaying Fresh Fuel

The potential performance of a notional active coincidence collar for assaying uranium fuel based on segmented detectors constructed from the new PSD plastic fast organic scintillator with pulse shape discrimination capability was investigated in simulation. Like the International Atomic Energy Agency's present Uranium Neutron Collar for LEU (UNCL), the PSD plastic collar would also function by stimulating fission in the 235 U content of the fuel with a moderated 241 Am/Li neutron source and detecting instances of induced fission via neutron coincidence counting. In contrast to the moderated detectors of the UNCL, the fast time scale of detection in the scintillator eliminates statistical errors due to accidental coincidences that limit the performance of the UNCL. However, the potential to detect a single neutron multiple times historically has been one of the properties of organic scintillator detectors that has prevented their adoption for international safeguards applications. Consequently, as part of the analysis of simulated data, a method was developed by which true neutron-neutron coincidences can be distinguished from inter-detector scatter that takes advantage of the position and timing resolution of segmented detectors. Then, the performance of the notional simulated coincidence collar was evaluated for assaying a variety of fresh fuels, including some containing burnable poisons and partial defects. In these simulations, particular attention was paid to the analysis of fast mode measurements. In fast mode, a Cd liner is placed inside the collar to shield the fuel from the interrogating source and detector moderators, thereby eliminating the thermal neutron flux that is most sensitive to the presence of burnable poisons that are ubiquitous in modern nuclear fuels. The simulations indicate that the predicted precision of fast mode measurements is similar to what can be achieved by the present UNCL in thermal mode. For example, the statistical accuracy of a ten-minute measurement of fission coincidences collected in fast mode will be approximately 1% for most fuels of interest, yielding a ~1.4% error after subtraction of a five minute measurement of the spontaneous fissions from 238 U in the fuel, a ~2% error in analyzed linear density after accounting for the slope of the calibration curve, and a ~2.9% total error after addition of an assumed systematic error of 2%.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Measurement Error Variance Estimation in Gamma-Spectroscopy Data using FRAM

The FRAM gamma-ray isotopic analysis code has recently been applied to four Pu data sets and four U data sets, each with relatively well-characterized standard items, in order to estimate the variances of random errors and of item-specific systematic errors. Assay results are available for Pu238, Pu239, Pu240, Pu241, Pu242 (operator entered, not independently measured), Am241, Specific Power, and Pu240eff. For the four U data sets, results are available for the measurands U234, U235, U236 (operator entered, not independently measured), and U238. For example, in Pu data set 1, there are 33 standard reference Pu items, which have well-known nominal/true values (except for a few items). FRAM was used to make approximately 15 repeat measurements for each of the 33 items, so empirical standard deviations can be calculated. In addition, FRAM internally estimates its random error variance using propagation of variance. This paper applies analysis of variance (ANOVA) to separately estimate the repeatability standard deviation and the standard deviation of the item-specific biases δ s in each of the 8 data sets.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Light and Strange Vector Resonances from Lattice QCD at Physical Quark Masses

We present the first ab initio calculation at physical quark masses of scattering amplitudes describing the lightest pseudoscalar mesons interacting via the strong force in the vector channel. Using lattice quantum chromodynamics, we postdict the defining parameters for two short-lived resonances, the ρ(770) and K*(892) which manifest as complex energy poles in ππ and Kπ scattering amplitudes, respectively. The calculation proceeds by first computing the finite-volume energy spectrum of the two-hadron systems and then determining the amplitudes from the energies using the Lüscher formalism. The error budget includes a data-driven systematic error, obtained by scanning possible fit ranges and fit models to extract the spectrum from Euclidean correlators, as well as the scattering amplitudes from the latter. The final results, obtained by analytically continuing multiple parametrizations into the complex energy plane, are M ρ = 796(5)(50)MeV, Γ ρ = 192(10)(31) MeV, M K* = 893(2)(54) MeV, and Γ K = 51(2)(11) MeV, where the subscript indicates the resonance and M and Γ stand for the mass and width, respectively, and where the first bracket indicates the statistical and the second bracket the systematic uncertainty.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Benchmarking Quantum Chemistry Computations with Variational, Imaginary Time Evolution, and Krylov Space Solver Algorithms

Quantum chemistry is a key application area for noisy-intermediate scale quantum (NISQ) devices, and therefore serves as an important benchmark for current and future quantum computer performance. Previous benchmarks in this field have focused on variational methods for computing ground and excited states of various molecules, including a benchmarking suite focused on the performance of computing ground states for alkali-hydrides under an array of error mitigation methods. State-of-the-art methods to reach chemical accuracy in hybrid quantum-classical electronic structure calculations of alkali hydride molecules on NISQ devices from IBM are outlined here. Here it is demonstrated how to extend the reach of variational eigensolvers with symmetry preserving Ansätze. Next, it is outlined how to use quantum imaginary time evolution and Lanczos as a complementary method to variational techniques, highlighting the advantages of each approach. Finally, a new error mitigation method is demonstrated which uses systematic error cancellation via hidden inverse gate constructions, improving the performance of typical variational algorithms. These results show that electronic structure calculations have advanced rapidly, to routine chemical accuracy for simple molecules, from their inception on quantum computers a few short years ago, and they point to further rapid progress to larger molecules as the power of NISQ devices grows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

SPECTROSCOPIC METALLICITY DETERMINATIONS FOR W UMa-TYPE BINARY STARS

This study is the first attempt to determine the metallicities of W UMa-type binary stars using spectroscopy. We analyzed about 4500 spectra collected at the David Dunlap Observatory. To circumvent problems caused by the extreme spectral line broadening and blending and by the relatively low quality of the data, all spectra were subject to the same broadening function (BF) processing to determine the combined line strength in the spectral window centered on the Mg I triplet between 5080 A and 5285 A. All individual integrated BFs were subsequently orbital-phase averaged to derive a single line-strength indicator for each star. The star sample was limited to 90 W UMa-type (EW) binaries with the strict phase-constancy of colors and without spectral contamination by spectroscopic companions. The best defined results were obtained for an F-type sub-sample (0.32 < (B - V){sub 0} < 0.62) of 52 binaries for which integrated BF strengths could be interpolated in the model atmosphere predictions. The logarithmic relative metallicities, [M/H], for the F-type sub-sample indicate metal abundances roughly similar to the solar metallicity, but with a large scatter which is partly due to combined random and systematic errors. Because of the occurrence of a systematic color trend resulting from inherent limitations in our approach, we were forced to set the absolute scale of metallicities to correspond to that derived from the m{sub 1} index of the Stroemgren uvby photometry for 24 binaries of the F-type sub-sample. The trend-adjusted metallicities [M/H]{sub 1} are distributed within -0.65 < [M/H]{sub 1} < +0.50, with the spread reflecting genuine metallicity differences between stars. One half of the F-sub-sample binaries have [M/H]{sub 1} within -0.37 < [M/H]{sub 1} < +0.10, a median of -0.04 and a mean of -0.10, with a tail toward low metallicities, and a possible bias against very high metallicities. A parallel study of kinematic data, utilizing the most reliable and recently obtained proper motion and radial velocity data for 78 binaries of the full sample, shows that the F-type sub-sample binaries (44 stars with both velocities and metallicity determinations) have similar kinematic properties to solar-neighborhood, thin-disk dwarfs with space velocity component dispersions: {sigma}U = 33 km s{sup -1}, {sigma}V = 23 km s{sup -1} and {sigma}W = 14 km s{sup -1}. FU Dra with a large spatial velocity, V{sub tot} = 197 km s{sup -1} and [M/H]{sub 1} = -0.6 {+-} 0.2, appears to be the only thick-disk object in the F-type sub-sample. The kinematic data indicate that the F-type EW binaries are typical, thin-disk population stars with ages about 3-5.5 Gyr. The F-type binaries that appear to be older than the rest tend to have systematically smaller mass ratios than most of the EW binaries of the same period.

79 ASTRONOMY AND ASTROPHYSICS↗

SU-E-T-140: Dynamic Wave Arc Trajectory Verification Using KV X-Ray Fluoroscopy

Purpose: Purpose: This study investigates the geometric accuracy of simultaneous Gantry/Ring rotation during Dynamic Wave Arc (DWA) delivery. Methods: The Vero SBRT system consists of a 6MV LINAC mounted on an O-ring gantry that can rotate around the vertical axis (±60°), similar to couch rotation on C-arm gantries. To provide CBCT and fluoroscopy imaging functionalities, two orthogonal kV imaging units are attached to the O-ring at −45°/+45° from the beam axis.Dynamic Wave Arc maximizes Vero's motion capabilities by employing synchronized gantry and ring motion on a complex non-coplanar trajectory in combination with aperture based optimized MLC segments.Four wave arc trajectories (T1-4) were delivered using a cubic phantom with a configuration of five lead beads. O-ring gantry position information was retrieved through continuous dual-source kV X-ray image acquisition during DWA. An in-house algorithm read in the image set, extracted the projected marker positions and determined the angulation through reconstruction of the beam source position. The geometric error was quantified as the distance between the independently detected positions from kV-images and reference trajectory derived from the treatment plan in the Ring-Gantry space. Results: The average displacement between the 3D gantry/ring positions reconstructed from the fluoroscopy images and the reference trajectory was 0.346 mm (SD 0,171) for T1. A mean offset of 0.348 mm (SD 0,182) and 0.357 mm (SD 0.194) was observed for trajectory T2(2segmens) and T3(4segments), respectively. The saw shape T4 presented a mean geometric error of 0.363 (SD 0.156). The overall systematic error of 0.350 was caused by the difference between planned reference trajectory created by linear interpolation between CP, and the machine delivery following a spline curve. Conclusion: An independent geometric QA approach has been developed for DWA delivery verification, successfully applied on diverse trajectories and disclosed that the Vero system is capable of accurately follow complex trajectories.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A Contrast Calibration Protocol for X-ray Speckle Visibility Spectroscopy

X-ray free electron lasers, with their ultrashort highly coherent pulses, opened up the opportunity of probing ultrafast nano- and atomic-scale dynamics in amorphous and disordered material systems via speckle visibility spectroscopy. However, the anticipated count rate in a typical experiment is usually low. Therefore, visibility needs to be extracted via photon statistics analysis, i.e., by estimating the probabilities of multiple photons per pixel events using pixelated detectors. Considering the realistic X-ray detector responses including charge cloud sharing between pixels, pixel readout noise, and gain non-uniformity, speckle visibility extraction relying on photon assignment algorithms are often computationally demanding and suffer from systematic errors. In this paper, we present a systematic study of the commonly-used algorithms by applying them to an experimental data set containing small-angle coherent scattering with visibility levels ranging from below 1% to ∼60%. We also propose a contrast calibration protocol and show that a computationally lightweight algorithm can be implemented for high-speed correlation evaluation.

47 OTHER INSTRUMENTATION↗

THERMAL MODEL CALIBRATION FOR MINOR PLANETS OBSERVED WITH WIDE-FIELD INFRARED SURVEY EXPLORER/NEOWISE

With the Wide-field Infrared Survey Explorer (WISE), we have observed over 157,000 minor planets. Included in these are a number of near-Earth objects, main-belt asteroids, and irregular satellites which have well measured physical properties (via radar studies and in situ imaging) such as diameters. We have used these objects to validate models of thermal emission and reflected sunlight using the WISE measurements, as well as the color corrections derived in Wright et al. for the four WISE bandpasses as a function of effective temperature. We have used 50 objects with diameters measured by radar or in situ imaging to characterize the systematic errors implicit in using the WISE data with a faceted spherical near-Earth asteroid thermal model (NEATM) to compute diameters and albedos. By using the previously measured diameters and H magnitudes with a spherical NEATM model, we compute the predicted fluxes (after applying the color corrections given in Wright et al.) in each of the four WISE bands and compare them to the measured magnitudes. We find minimum systematic flux errors of 5%-10%, and hence minimum relative diameter and albedo errors of {approx}10% and {approx}20%, respectively. Additionally, visible albedos for the objects are computed and compared to the albedos at 3.4 {mu}m and 4.6 {mu}m, which contain a combination of reflected sunlight and thermal emission for most minor planets observed by WISE. Finally, we derive a linear relationship between subsolar temperature and effective temperature, which allows the color corrections given in Wright et al. to be used for minor planets by computing only subsolar temperature instead of a faceted thermophysical model. The thermal models derived in this paper are not intended to supplant previous measurements made using radar or spacecraft imaging; rather, we have used them to characterize the errors that should be expected when computing diameters and albedos of minor planets observed by WISE using a spherical NEATM model.

79 ASTRONOMY AND ASTROPHYSICS↗

Rationalizing accurate structure prediction in the meta-GGA SCAN functional

The ability of first-principles computational methods to reproduce ground-state crystal structure selection is key to their application in the discovery of new materials, and yet presents a formidable challenge due to the low-energy scale of the problem and lack of systematic error cancellation. The recently developed Strongly Constrained and Appropriately Normed (SCAN) functional is notable for accurately calculating physical properties such as formation energies and in particular, correctly predicting ground-state structures. Here in this paper, we attempt to rationalize the improved structure prediction accuracy in SCAN by investigating the relationship between preferred coordination environments, the description of attractive van der Waals (vdW) interactions, and the overall ground-state prediction in bulk main-group solids. We observe a systematic undercoordination error in the traditional Perdew, Burke, and Ernzerhof (PBE) functional which is not present in SCAN results and find that semiempirical dispersion corrections in the form of PBE + D 3 fail to correct this error in a consistent or physical manner. We conclude that the medium-range vdW interaction is correctly parametrized in SCAN and yields meaningful relative energies between coordination environments.

36 MATERIALS SCIENCE↗

The renormalization scale-setting problem in QCD

A key problem in making precise perturbative QCD predictions is to set the proper renormalization scale of the running coupling. The conventional scale-setting procedure assigns an arbitrary range and an arbitrary systematic error to fixed-order pQCD predictions. In fact, this ad hoc procedure gives results which depend on the choice of the renormalization scheme, and it is in conflict with the standard scale-setting procedure used in QED. Predictions for physical results should be independent of the choice of the scheme or other theoretical conventions. We review current ideas and points of view on how to deal with the renormalization scale ambiguity and show how to obtain renormalization scheme- and scale-independent estimates. We begin by introducing the renormalization group (RG) equation and an extended version, which expresses the invariance of physical observables under both the renormalization scheme and scale-parameter transformations. The RG equation provides a convenient way for estimating the scheme- and scale-dependence of a physical process. We then discuss self-consistency requirements of the RG equations, such as reflexivity, symmetry, and transitivity, which must be satisfied by a scale-setting method. Four typical scale setting methods suggested in the literature, i.e., the Fastest Apparent Convergence (FAC) criterion, the Principle of Minimum Sensitivity (PMS), the Brodsky–Lepage–Mackenzie method (BLM), and the Principle of Maximum Conformality (PMC), are introduced. Basic properties and their applications are discussed. We pay particular attention to the PMC, which satisfies all of the requirements of RG invariance. Using the PMC, all non-conformal terms associated with the β-function in the perturbative series are summed into the running coupling, and one obtains a unique, scale-fixed, scheme-independent prediction at any finite order. The PMC provides the principle underlying the BLM method, since it gives the general rule for extending BLM up to any perturbative order; in fact, they are equivalent to each other through the PMC–BLM correspondence principle. Thus, all the features previously observed in the BLM literature are also adaptable to the PMC. The PMC scales and the resulting finite-order PMC predictions are to high accuracy independent of the choice of the initial renormalization scale, and thus consistent with RG invariance. The PMC is also consistent with the renormalization scale-setting procedure for QED in the zero-color limit. The use of the PMC thus eliminates a serious systematic scale error in perturbative QCD predictions, greatly improving the precision of empirical tests of the Standard Model and their sensitivity to new physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗