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At least 1,153 records · Page 64

Disc dichotomy signature in the vertical distribution of [Mg/Fe] and the delayed gas infall scenario

Context. Analysis of the Apache Point Observatory Galactic Evolution Experiment project (APOGEE) data suggests the existence of a clear distinction between two sequences of disc stars in the [α/Fe] versus [Fe/H] abundance ratio space, known as the high- and low-α sequence, respectively. This dichotomy also emerges from an analysis of the vertical distribution of the [α/Fe] abundance ratio. Aims. We aim to test whether the revised two-infall chemical evolution models designed to reproduce the low- and high-α sequences in the [α/Fe] versus [Fe/H] ratios in the solar neighbourhood are also capable of predicting the disc bimodality observed in the vertical distribution of [Mg/Fe] in APOGEE DR16 data. Methods. Along with the chemical composition of the simple stellar populations born at different Galactic times predicted by our reference chemical evolution models in the solar vicinity, we provide their maximum vertical height above the Galactic plane |zmax| computed assuming the relation between the vertical action and stellar age in APOGEE thin-disc stars. Result. The vertical distribution of the [Mg/Fe] abundance ratio predicted by the reference chemical evolution models is in agreement with that observed when combining the APOGEE DR16 data (chemical abundances) with the astroNN catalogue (stellar ages, orbital parameters) for stars younger than 8 Gyr (only low-α sequence stars). Including the high-α disc component, the dichotomy in the vertical [Mg/Fe] abundance distribution is reproduced considering the observational cut in the Galactic height of |z|< 2 kpc. However, our model predicts an overly flat (almost constant) growth of the maximum vertical height |zmax| quantity as a function of [Mg/Fe] for high-α objects in contrast with the median values from APOGEE data. Possible explanations for such a tension are that: (i) the APOGEE sample with |z|< 2 kpc is more likely than ours to be contaminated by halo stars, causing the median values to be kinematically hotter, and (ii) external perturbations – such as minor mergers – that the Milky Way experienced in the past could have heated up the disc, and the heating of the orbits cannot be modeled by only scattering processes. Assuming a disc dissection based on chemistry for APOGEE-DR16 stars (|z|< 2 kpc), the observed |zmax| distributions for high-α and low-α sequences are in good agreement with our model predictions if we consider the errors in the vertical action estimates in the calculation. Moreover, a better agreement between predicted and observed stellar distributions at different Galactic vertical heights is achieved if asteroseismic ages are included as a constraint in the best-fit model calculations. Conclusions. The signature of a delayed gas infall episode, which gives rise to a hiatus in the star formation history of the Galaxy, are imprinted both in the [Mg/Fe] versus [Fe/H] relation and in vertical distribution of [Mg/Fe] abundances in the solar vicinity.

79 ASTRONOMY AND ASTROPHYSICS↗

Small-scale signatures of primordial non-Gaussianity in k-nearest neighbour cumulative distribution functions

ABSTRACT Searches for primordial non-Gaussianity in cosmological perturbations are a key means of revealing novel primordial physics. However, robustly extracting signatures of primordial non-Gaussianity from non-linear scales of the late-time Universe is an open problem. In this paper, we apply k-Nearest Neighbour cumulative distribution functions, kNN-CDFs, to the quijote-png simulations to explore the sensitivity of kNN-CDFs to primordial non-Gaussianity. An interesting result is that for halo samples with $M_\mathrm{ h}\langle 10^{14}$ M$_\odot$ $h^{-1}$, the kNN-CDFs respond to equilateral PNG in a manner distinct from the other parameters. This persists in the galaxy catalogues in redshift space and can be differentiated from the impact of galaxy modelling, at least within the halo occupation distribution (HOD) framework considered here. kNN-CDFs are related to counts-in-cells and, through mapping a subset of the kNN-CDF measurements into the count-in-cells picture, we show that our results can be modelled analytically. A caveat of the analysis is that we only consider the HOD framework, including assembly bias. It will be interesting to validate these results with other techniques for modelling the galaxy–halo connection, e.g. (hybrid) effective field theory or semi-analytical methods.

Coulton, William R. (ORCID:0000000212973673)↗

Effect of parallel flow on resonant layer responses in high beta plasmas

Abstract Resonant layers in a tokamak respond to non-axisymmetric magnetic perturbations by amplifying the mode amplitude and balancing the plasma rotation through magnetic reconnection and force balance, respectively. This resonant response can be characterized by local layer parameters and especially by a single quantity in the linear regime, the so-called inner-layer Δ. The computation of Δ under two-fluid drift-MHD formalism has been progressed by reducing the order of the system in the phase space, where the shielding current is approximated as being only carried by electrons, a posteriori . In this study, we relax the approximation and compute Δ accounted for by the parallel flow associated with the ion shielding current. The posteriori is numerically verified in great agreement with the original SLAYER developed in a previous paper (J.-K. Park 2022 Phys. Plasmas 29 072506). Extending the resonant layer response theory to high β plasmas, our research findings answer two important questions: how the parallel flow influences the resonant layer response and why the parallel flow effect appears in high β plasmas. The complicated plasma compression in high β regime allows the parallel flow response to give rise to the ion shielding current, which not only shifts the zero-crossing condition of the ExB flow but also enhances the field penetration threshold. Technically, the Riccati matrix transformation method is adapted to handle the numerical stiffness due to the increased order of the system. The high fidelity of this numerical method makes use of further extension of the model to higher-order systems to take other physical phenomena into account. This work is envisaged to predict the resonant layer response under high β fusion reactor conditions.

Lee, Yeongsun (ORCID:000000034474416X)↗

Formation and detection of metastable formic acid in a supersonic expansion: High resolution infrared spectroscopy of the jet-cooled cis -HCOOH conformer

High-resolution direct absorption infrared spectra of metastable cis-formic acid (HCOOH) trapped in a cis-well resonance behind a 15 kcal/mol barrier are reported for the first time, with the energetically unstable conformer produced in a supersonic slit plasma expansion of trans-formic acid/H 2 mixtures. We present a detailed high-resolution rovibrational analysis for cis-formic acid species in the OH stretch (ν 1 ) fundamental, providing first precision vibrational band origin, rotational constants, and term values, which in conjunction with ab initio calculations at the couple-cluster with single, double, and perturbative triple [CCSD(T)]/ANOn (n = 0, 1, 2) level support the experimental assignments and establish critical points on the potential energy surface for internal rotor trans-to-cis isomerization. Relative intensities for a- and b-type transitions observed in the spectra permit the transition dipole moment components to be determined in the body fixed frame and prove to be in good agreement with ab initio CCSD(T) theoretical estimates but in poor agreement with simple bond-dipole predictions. As a result, the observed signal dependence on H 2 in the discharge suggests the presence of a novel H atom radical chemical mechanism for strongly endothermic “up-hill” internal rotor isomerization between trans- and cis-formic acid conformers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Giant nonlinear optical responses from photon-avalanching nanoparticles

Avalanche phenomena use steeply nonlinear dynamics to generate disproportionately large responses from small perturbations, and are found in a multitude of events and materials. Photon avalanching enables technologies such as optical phase-conjugate imaging, infrared quantum counting and efficient upconverted lasing. However, the photon-avalanching mechanism underlying these optical applications has been observed only in bulk materials and aggregates, limiting its utility and impact. In this study we report the realization of photon avalanching at room temperature in single nanostructures-small, Tm 3+ -doped upconverting nanocrystals-and demonstrate their use in super-resolution imaging in near-infrared spectral windows of maximal biological transparency. Avalanching nanoparticles (ANPs) can be pumped by continuous-wave lasers, and exhibit all of the defining features of photon avalanching, including clear excitation-power thresholds, exceptionally long rise time at threshold, and a dominant excited-state absorption that is more than 10,000 times larger than ground-state absorption. Beyond the avalanching threshold, ANP emission scales nonlinearly with the 26th power of the pump intensity, owing to induced positive optical feedback in each nanocrystal. This enables the experimental realization of photon-avalanche single-beam super-resolution imaging with sub-70-nanometre spatial resolution, achieved by using only simple scanning confocal microscopy and without any computational analysis. Pairing their steep nonlinearity with existing super-resolution techniques and computational methods, ANPs enable imaging with higher resolution and at excitation intensities about 100 times lower than other probes. The low photon-avalanching threshold and excellent photostability of ANPs also suggest their utility in a diverse array of applications, including sub-wavelength imaging and optical and environmental sensing.

36 MATERIALS SCIENCE↗

Global Methane Budget 2000–2020

Abstract. Understanding and quantifying the global methane (CH4) budget is important for assessing realistic pathways to mitigate climate change. CH4 is the second most important human-influenced greenhouse gas in terms of climate forcing after carbon dioxide (CO2), and both emissions and atmospheric concentrations of CH4 have continued to increase since 2007 after a temporary pause. The relative importance of CH4 emissions compared to those of CO2 for temperature change is related to its shorter atmospheric lifetime, stronger radiative effect, and acceleration in atmospheric growth rate over the past decade, the causes of which are still debated. Two major challenges in quantifying the factors responsible for the observed atmospheric growth rate arise from diverse, geographically overlapping CH4 sources and from the uncertain magnitude and temporal change in the destruction of CH4 by short-lived and highly variable hydroxyl radicals (OH). To address these challenges, we have established a consortium of multidisciplinary scientists under the umbrella of the Global Carbon Project to improve, synthesise, and update the global CH4 budget regularly and to stimulate new research on the methane cycle. Following Saunois et al. (2016, 2020), we present here the third version of the living review paper dedicated to the decadal CH4 budget, integrating results of top-down CH4 emission estimates (based on in situ and Greenhouse Gases Observing SATellite (GOSAT) atmospheric observations and an ensemble of atmospheric inverse-model results) and bottom-up estimates (based on process-based models for estimating land surface emissions and atmospheric chemistry, inventories of anthropogenic emissions, and data-driven extrapolations). We present a budget for the most recent 2010–2019 calendar decade (the latest period for which full data sets are available), for the previous decade of 2000–2009 and for the year 2020. The revision of the bottom-up budget in this 2025 edition benefits from important progress in estimating inland freshwater emissions, with better counting of emissions from lakes and ponds, reservoirs, and streams and rivers. This budget also reduces double counting across freshwater and wetland emissions and, for the first time, includes an estimate of the potential double counting that may exist (average of 23 Tg CH4 yr−1). Bottom-up approaches show that the combined wetland and inland freshwater emissions average 248 [159–369] Tg CH4 yr−1 for the 2010–2019 decade. Natural fluxes are perturbed by human activities through climate, eutrophication, and land use. In this budget, we also estimate, for the first time, this anthropogenic component contributing to wetland and inland freshwater emissions. Newly available gridded products also allowed us to derive an almost complete latitudinal and regional budget based on bottom-up approaches. For the 2010–2019 decade, global CH4 emissions are estimated by atmospheric inversions (top-down) to be 575 Tg CH4 yr−1 (range 553–586, corresponding to the minimum and maximum estimates of the model ensemble). Of this amount, 369 Tg CH4 yr−1 or ∼ 65 % is attributed to direct anthropogenic sources in the fossil, agriculture, and waste and anthropogenic biomass burning (range 350–391 Tg CH4 yr−1 or 63 %–68 %). For the 2000–2009 period, the atmospheric inversions give a slightly lower total emission than for 2010–2019, by 32 Tg CH4 yr−1 (range 9–40). The 2020 emission rate is the highest of the period and reaches 608 Tg CH4 yr−1 (range 581–627), which is 12 % higher than the average emissions in the 2000s. Since 2012, global direct anthropogenic CH4 emission trends have been tracking scenarios that assume no or minimal climate mitigation policies proposed by the Intergovernmental Panel on Climate Change (shared socio-economic pathways SSP5 and SSP3). Bottom-up methods suggest 16 % (94 Tg CH4 yr−1) larger global emissions (669 Tg CH4 yr−1, range 512–849) than top-down inversion methods for the 2010–2019 period. The discrepancy between the bottom-up and the top-down budgets has been greatly reduced compared to the previous differences (167 and 156 Tg CH4 yr−1 in Saunois et al. (2016, 2020) respectively), and for the first time uncertainties in bottom-up and top-down budgets overlap. Although differences have been reduced between inversions and bottom-up, the most important source of uncertainty in the global CH4 budget is still attributable to natural emissions, especially those from wetlands and inland freshwaters. The tropospheric loss of methane, as the main contributor to methane lifetime, has been estimated at 563 [510–663] Tg CH4 yr−1 based on chemistry–climate models. These values are slightly larger than for 2000–2009 due to the impact of the rise in atmospheric methane and remaining large uncertainty (∼ 25 %). The total sink of CH4 is estimated at 633 [507–796] Tg CH4 yr−1 by the bottom-up approaches and at 554 [550–567] Tg CH4 yr−1 by top-down approaches. However, most of the top-down models use the same OH distribution, which introduces less uncertainty to the global budget than is likely justified. For 2010–2019, agriculture and waste contributed an estimated 228 [213–242] Tg CH4 yr−1 in the top-down budget and 211 [195–231] Tg CH4 yr−1 in the bottom-up budget. Fossil fuel emissions contributed 115 [100–124] Tg CH4 yr−1 in the top-down budget and 120 [117–125] Tg CH4 yr−1 in the bottom-up budget. Biomass and biofuel burning contributed 27 [26–27] Tg CH4 yr−1 in the top-down budget and 28 [21–39] Tg CH4 yr−1 in the bottom-up budget. We identify five major priorities for improving the CH4 budget: (i) producing a global, high-resolution map of water-saturated soils and inundated areas emitting CH4 based on a robust classification of different types of emitting ecosystems; (ii) further development of process-based models for inland-water emissions; (iii) intensification of CH4 observations at local (e.g. FLUXNET-CH4 measurements, urban-scale monitoring, satellite imagery with pointing capabilities) to regional scales (surface networks and global remote sensing measurements from satellites) to constrain both bottom-up models and atmospheric inversions; (iv) improvements of transport models and the representation of photochemical sinks in top-down inversions; and (v) integration of 3D variational inversion systems using isotopic and/or co-emitted species such as ethane as well as information in the bottom-up inventories on anthropogenic super-emitters detected by remote sensing (mainly oil and gas sector but also coal, agriculture, and landfills) to improve source partitioning. The data presented here can be downloaded from https://doi.org/10.18160/GKQ9-2RHT (Martinez et al., 2024).

54 ENVIRONMENTAL SCIENCES↗

pyGWBSE: a high throughput workflow package for GW-BSE calculations

Abstract We develop an open-source python workflow package, py GWBSE to perform automated first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a many body perturbation theory based approach to explore the quasiparticle (QP) and excitonic properties of materials. GW approximation accurately predicts bandgaps of materials by overcoming the bandgap underestimation issue of the more widely used density functional theory (DFT). BSE formalism produces absorption spectra directly comparable with experimental observations. py GWBSE package achieves complete automation of the entire multi-step GW-BSE computation, including the convergence tests of several parameters that are crucial for the accuracy of these calculations. py GWBSE is integrated with Wannier90 , to generate QP bandstructures, interpolated using the maximally-localized wannier functions. py GWBSE also enables the automated creation of databases of metadata and data, including QP and excitonic properties, which can be extremely useful for future material discovery studies in the field of ultra-wide bandgap semiconductors, electronics, photovoltaics, and photocatalysis.

36 MATERIALS SCIENCE↗

Robustness of Deep Learning Classification to Adversarial Input on GPUs: Asynchronous Parallel Accumulation Is a Source of Vulnerability

The ability of machine learning (ML) classification models to resist small, targeted input perturbations—known as adversarial attacks—is a key measure of their safety and reliability. We show that floating-point non associativity (FPNA) coupled with asynchronous parallel programming on GPUs is sufficient to result in misclassification, without any perturbation to the input. Additionally, we show that this misclassification is particularly significant for inputs close to the decision boundary and that standard adversarial robustness results may be overestimated up to 4.6 when not considering machine-level details. We first study a linear classifier, before focusing on standard Graph Neural Network (GNN) architectures and datasets used in robustness assessments. We develop a novel black-box attack using Bayesian optimization to discover external workloads that can change the instruction scheduling which bias the output of reductions on GPUs and reliably lead to misclassification. Motivated by these results, we present a new learnable permutation (LP) gradient-based approach to learning floating-point operation orderings that lead to misclassifications. The LP approach provides a worst-case estimate in a computationally efficient manner, avoiding the need to run identical experiments tens of thousands of times over a potentially large set of possible GPU states or architectures. Finally, using instrumentation-based testing, we investigate parallel reduction ordering across different GPU architectures under external background workloads, when utilizing multi-GPU virtualization, and when applying power capping. Our results demonstrate that parallel reduction ordering varies significantly across architectures under the first two conditions, substantially increasing the search space required to fully test the effects of this parallel scheduler-based vulnerability. These results and the methods developed here can help to include machine-level considerations into adversarial robustness assessments, which can make a difference in safety and mission critical applications.

Shanmugavelu, Sanjif [Maxeler Technologies, a Groq↗

Unexpected inverse correlations and cooperativity in ion-pair phase transfer

Liquid/liquid extraction is one of the most widely used separation and purification methods, where a forefront of research is the study of transport mechanisms for solute partitioning and the relationships that these have to solution structure at the phase boundary. To date, organized surface features that include protrusions, water-fingers, and molecular hinges have been reported. Many of these equilibrium studies have focused upon small-molecule transport – yet the extent to which the complexity of the solute, and the competition between different solutes, influence transport mechanisms have not been explored. Here we report molecular dynamics simulations that demonstrate that a metal salt (LiNO 3 ) can be transported via a protrusion mechanism that is remarkably similar to that reported for H 2 O by tri-butyl phosphate (TBP), a process that involves dimeric assemblies. Yet the LiNO 3 out-competes H 2 O for a bridging position between the extracting TBP dimer, which in-turn changes the preferred transport pathway of H 2 O. Examining the electrolyte concentration dependence on ion-pair transport unexpectedly reveals an inverse correlation with the extracting surfactant concentration. As [LiNO 3 ] increases, surface adsorbed TBP becomes a limiting reactant in correlation with an increased negative surface charge induced by excess interfacial NO 3 – , however the rate of transport is enhanced. Within the highly dynamic interfacial environment, we hypothesize that this unique cooperative effect may be due to perturbed surface organization that either decreases the energy of formation of transporting protrusion motifs or makes it easier for these self-assembled species to disengage from the surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Second harmonic generation in topological insulators under quantizing magnetic fields

We theoretically investigate the second harmonic generation (SHG) of topological insulator surface states in a perpendicular magnetic field. Our theory is based on the microscopic expression of the second-order magneto-optical conductivity developed from the density matrix formalism, taking into account hexagonal warping effects on the surface states' band structure. Using numerically exact Landau-level energies and wave functions including hexagonal warping, we calculate the spectrum of SHG conductivities under normal incidence for different values of magnetic field and chemical potential. The imaginary parts of the SHG conductivities show prominent resonant peaks corresponding to one-photon and two-photon inter-Landau-level transitions. Treating the hexagonal warping term perturbatively, these transitions are clarified analytically within a perturbation theory from which approximate selection rules for the allowable optical transitions for SHG are determined. Furthermore, our results show extremely high SHG susceptibility that is easily tunable by magnetic field and doping level for topological surface states in the far-infrared regime, exceeding that of many conventional nonlinear materials. This work highlights the key role of hexagonal warping effects in generating second-order optical responses and provides insights into the nonlinear magneto-optical properties of the topological insulators.

Landau levels↗

Gravitational effective field theory islands, low-spin dominance, and the four-graviton amplitude

Abstract We analyze constraints from perturbative unitarity and crossing on the leading contributions of higher-dimension operators to the four-graviton amplitude in four spacetime dimensions, including constraints that follow from distinct helicity configurations. We focus on the leading-order effect due to exchange by massive degrees of freedom which makes the amplitudes of interest infrared finite. In particular, we place a bound on the coefficient of the R 3 operator that corrects the graviton three-point amplitude in terms of the R 4 coefficient. To test the constraints we obtain nontrivial effective field-theory data by computing and taking the large-mass expansion of the one-loop minimally-coupled four-graviton amplitude with massive particles up to spin 2 circulating in the loop. Remarkably, we observe that the leading EFT coefficients obtained from both string and one-loop field-theory amplitudes lie in small islands. The shape and location of the islands can be derived from the dispersive representation for the Wilson coefficients using crossing and assuming that the lowest-spin spectral densities are the largest. Our analysis suggests that the Wilson coefficients of weakly-coupled gravitational physical theories are much more constrained than indicated by bounds arising from dispersive considerations of 2 → 2 scattering. The one-loop four-graviton amplitudes used to obtain the EFT data are computed using modern amplitude methods, including generalized unitarity, supersymmetric decompositions and the double copy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Diverse Manifestations of Electron-Phonon Coupling in a Kagome Superconductor

Recent angle-resolved photoemission spectroscopy (ARPES) experiments on the kagome metal CsV_{3}Sb_{5} revealed distinct multimodal dispersion kinks and nodeless superconducting gaps across multiple electron bands. The prominent photoemission kinks suggest a definitive coupling between electrons and certain collective modes, yet the precise nature of this interaction and its connection to superconductivity remain to be established. Here, employing the state-of-the-art ab initio many-body perturbation theory computation, we present direct evidence that electron-phonon (e-ph) coupling induces the multimodal photoemission kinks in CsV_{3}Sb_{5}, and profoundly, drives the nodeless s-wave superconductivity, showcasing the diverse manifestations of the e-ph coupling. Our calculations well capture the experimentally measured kinks and their fine structures, and reveal that vibrations from different atomic species dictate the multimodal behavior. Results from anisotropic GW-Eliashberg equations predict a phonon-mediated superconductivity with nodeless s-wave gaps, in excellent agreement with various ARPES and scanning tunneling spectroscopy measurements. Despite the universal origin of the e-ph coupling, the contributions of several characteristic phonon vibrations vary in different phenomena, highlighting a versatile role of e-ph coupling in shaping the low-energy excitations of kagome metals.

Electron-phonon coupling↗

Exploring quantum statistics for massive Dirac and Majorana neutrinos using spinor-helicity techniques

Recently, there has been interest in the applicability of quantum statistics to distinguish Dirac from Majorana neutrinos in multineutrino final states. In particular, debate has arisen over the validity of the Dirac-Majorana confusion theorem in these processes, i.e., that any distinction between the Dirac and Majorana processes goes to zero as the neutrino mass goes to zero. Here we approach this problem equipped with spinor-helicity methods generalized for massive Dirac and Majorana fermions. We explicitly calculate all helicity amplitudes, and their squares, for the decay of a light scalar particle to two neutrinos and two oppositely charged leptons. This allows us to pinpoint the crucial steps which could lead to claims of a violation of the confusion theorem. We show that, if the correct antisymmetrization of Dirac to Majorana amplitudes is used, identification of which is clear in this framework, and all relevant contributions are appropriately summed, a scalar decay into two charged leptons and two neutrinos satisfies the Dirac-Majorana confusion theorem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Drell-Yan q T resummation of fiducial power corrections at N 3 LL

We consider Drell-Yan production pp → V*X → LX at small q T << Q, where q T and Q are the total transverse momentum and invariant mass of the leptonic final state L. Experimental measurements require fiducial cuts on L, which in general introduce enhanced, linear power corrections in q T /Q. We show that they can be unambiguously predicted from factorization, and resummed to the same order as the leading-power contribution. For the fiducial q T spectrum, they constitute the complete linear power corrections. We thus obtain predictions for the fiducial q T spectrum to N 3 LL and next-to-leading-power in q T /Q. Matching to full NNLO ($α$$^{2}_{s}$), we find that the linear power corrections are indeed the dominant ones, and once included by factorization, the remaining fixed-order corrections become almost negligible below q T ≲ 40 GeV. We also discuss the implications for more complicated observables, and provide predictions for the fiducial Φ* spectrum at N 3 LL+NNLO. We find excellent agreement with ATLAS and CMS measurements of q T and Φ*. We also consider the $p$$^{ℓ}_{T}$ spectrum. We show that it develops leptonic power corrections in q T /(Q – 2$p$$^{ℓ}_{T}$), which diverge near the Jacobian peak $p$$^{ℓ}_{T}$ ~ Q/2 and must be kept to all powers to obtain a meaningful result there. Doing so, we obtain for the first time an analytically resummed result for the $p$$^{ℓ}_{T}$ spectrum around the Jacobian peak at N 3 LL+NNLO. Our method is based on performing a complete tensor decomposition for hadronic and leptonic tensors. We show that in practice this is equivalent to often-used recoil prescriptions, for which our results now provide rigorous, formal justification. Our tensor decomposition yields nine Lorentz-scalar hadronic structure functions, which for Z/γ* → ℓℓ or W → ℓν directly map onto the commonly used angular coefficients, but also holds for arbitrary leptonic final states. In particular, for suitably defined Born-projected leptons it still yields a LO-like angular decomposition even when including QED final-state radiation. Finally, we also discuss the application to q T subtractions. Including the unambiguously predicted fiducial power corrections significantly improves their performance, and in particular makes them applicable near kinematic edges where they otherwise break down due to large leptonic power corrections.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The structure of quark mass corrections in the gg → HH amplitude at high-energy

The leading and next-to-leading order QCD predictions for Higgs boson pair production at hadron colliders suffer from a significant mass renormalisation scheme uncertainty related to the choice of the top-quark mass. The functional dependence of the result on the value of the intermediate quark mass can be understood in the high-energy limit using the Method of Regions and the tools of Soft-Collinear Effective Theory. In this work, we study the origin of the sizeable logarithmic mass corrections in the gg → HH amplitudes at leading and next-to-leading power in the limit s, |t|, |u| ≫ ${m}_t^2$ ≫ ${m}_H^2$. We argue that the mass corrections follow a predictable factorised pattern that can be exploited to simplify their computation. We present results for the leading power leading logarithmic corrections, our analysis leads to a significant reduction in the theoretical uncertainty of the double Higgs production amplitudes at scattering energies ≳ 1 TeV due to the top-quark mass scheme.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

IMAGINE BioSecurity: Mesocosm-Based Methods to Evaluate Biocontainment Strategies and Impact of Industrial Microbes Upon Native Ecosystems

Project Goals: The Integrative Modeling and Genome-scale Engineering for Biosystems Security (IMAGINE BioSecurity) SFA project seeks to establish an understanding of the behavior of engineered microbes in controlled versus environmental conditions to predictively devise new strategies for responding to biological escape. To this end, the IMAGINE Team has established a plant-soil mesocosm platform to track and quantify the fate of industrial microbes in environmental systems and assess the efficacy of biocontainment constraints upon genetically engineered microbe escape frequency and the impact of industrial microbes upon native ecological microbiomes. Abstract Text: Genetically modified industrial production microbes and their associated bioproducts have emerged as an integral component of a sustainable bioeconomy. However, the rapid development of these innovative technologies raises biosecurity concerns, namely, the risk of environmental escape. Thus, the realization of a bioeconomy hinges not only on the development and deployment of microbial production hosts, but also on the development of secure biosystems and biocontainment designs. Current laboratory-based biocontainment testing systems do not accurately reflect complexities found in natural environments, necessitating an environmentally relevant analysis pipeline that allows for the detection of rare escapees, the effect of associated bio-products, and the impact on native ecologies. To this end, we have developed an approach that utilizes soil mesocosms and integrated systems analyses to evaluate the efficacy of novel biocontainment strategies and to assess the impact of production systems upon terrestrial microbiome dynamics. We demonstrate the utility of this approach by modeling a contamination with industrial microbial chasses versus their biocontained counterparts. Here we demonstrate the broad utility of this system by highlighting findings from both strains of Saccharomyces cerevisiae that are contained with an inducible toxin anti-toxin system, and stains of Escherichia coli that are contained via genomic recoding. The resultant data demonstrate that this system has broad utility across diverse microbial chassis and biocontainment strategies, enables us to track the fate of our contaminating microbe with high sensitivity in the soil, as well as monitor broader impacts of the perturbation on the underlying soil system. The findings presented here support the use of this mesocosm-based approach to assess the environmental impact of industrial microbes and to validate biocontainment strategies.

BASIC BIOLOGICAL SCIENCES,INORGANIC, ORGANIC, PHYS↗

Machine learning dielectric screening for the simulation of excited state properties of molecules and materials

Accurate and efficient calculations of absorption spectra of molecules and materials are essential for the understanding and rational design of broad classes of systems. Solving the Bethe–Salpeter equation (BSE) for electron–hole pairs usually yields accurate predictions of absorption spectra, but it is computationally expensive, especially if thermal averages of spectra computed for multiple configurations are required. We present a method based on machine learning to evaluate a key quantity entering the definition of absorption spectra: the dielectric screening. We show that our approach yields a model for the screening that is transferable between multiple configurations sampled during first principles molecular dynamics simulations; hence it leads to a substantial improvement in the efficiency of calculations of finite temperature spectra. We obtained computational gains of one to two orders of magnitude for systems with 50 to 500 atoms, including liquids, solids, nanostructures, and solid/liquid interfaces. Importantly, the models of dielectric screening derived here may be used not only in the solution of the BSE but also in developing functionals for time-dependent density functional theory (TDDFT) calculations of homogeneous and heterogeneous systems. Overall, our work provides a strategy to combine machine learning with electronic structure calculations to accelerate first principles simulations of excited-state properties.

36 MATERIALS SCIENCE↗

Origin and resummation of threshold logarithms in the lattice QCD calculations of PDFs

Many present lattice QCD approaches to calculate the parton distribution functions (PDFs) rely on a factorization formula or effective theory expansion of certain Euclidean matrix elements in boosted hadron states. In the quasi- and pseudo-PDF methods, the matching coefficient in the factorization or expansion formula includes large logarithms near the threshold, which arise from the subtle interplay of collinear and soft divergences of an underlying 3D momentum distribution. We use the standard prescription to resum such logarithms in the Mellin-moment space at next-to-leading logarithmic accuracy, which also accounts for the Dokshitzer-Gribov-Lipatov-Altarelli-Parisi evolution, and we show that it can suppress the PDF at large x . Unlike the deep inelastic scattering and Drell-Yan cross sections, the resummation formula is away from the Landau pole. We then apply our formulation to reanalyze the recent lattice results for the pion valence PDF, and find that within the current data sensitivity, the effect of threshold resummation is marginal for the accessible moments and the PDF at large x.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗