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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Efficient exact exchange using Wannier functions and other related developments in planewave-pseudopotential implementation of RT-TDDFT

The plane-wave pseudopotential (PW-PP) formalism is widely used for the first-principles electronic structure calculation of extended periodic systems. The PW-PP approach has also been adapted for real-time time-dependent density functional theory (RT-TDDFT) to investigate time-dependent electronic dynamical phenomena. In this work, we detail recent advances in the PW-PP formalism for RT-TDDFT, particularly how maximally localized Wannier functions (MLWFs) are used to accelerate simulations using the exact exchange. We also discuss several related developments, including an anti-Hermitian correction for the time-dependent MLWFs (TD-MLWFs) when a time-dependent electric field is applied, the refinement procedure for TD-MLWFs, comparison of the velocity and length gauge approaches for applying an electric field, and elimination of long-range electrostatic interaction, as well as usage of a complex absorbing potential for modeling isolated systems when using the PW-PP formalism.

Chemistry↗
DOE OSTI2025

Testing the lepton content of the proton at HERA and EIC

Although protons are baryons with an overall vanishing lepton number, they possess a non-trivial leptonic content arising from quantum fluctuations which can be described by lepton parton distribution functions (PDFs) of the proton. These PDFs have been recently computed and can be used to define lepton-induced processes at high-energy colliders. In this article, we propose a novel way to test the computation of lepton PDFs of the proton by analyzing both non-resonant di-lepton and resonant Z gauge boson production processes induced by leptons within the proton at proton-electron colliders like HERA and EIC. Despite the fact that lepton PDFs of the proton are known to be small, this work demonstrates that both processes imply a measurable yield of events at HERA and EIC, which could be used to test these PDFs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Anion Data for the East River Watershed, Colorado (2014-2025)

The anion data for the East River Watershed, Colorado, consist of fluoride, chloride, sulfate, nitrate, and phosphate concentrations collected at multiple, long-term monitoring sites that include stream, groundwater, and spring sampling locations. These locations represent important and/or unique end-member locations for which solute concentrations can be diagnostic of the connection between terrestrial and aquatic systems. Such locations include drainages underlined entirely or largely by shale bedrock, land covered dominated by conifers, aspens, or meadows, and drainages impacted by historic mining activity and the presence of naturally mineralized rock. Developing a long-term record of solute concentrations from a diversity of environments is a critical component of quantifying the impacts of both climate change and discrete climate perturbations, such as drought, forest mortality, and wildfire, on the riverine export of multiple anionic species. Such data may be combined with stream gauging stations co-located at each monitoring site to directly quantify the seasonal and annual mass flux of these anionic species out of the watershed. This data package contains (1) a zip file (anion_data_2014_2025.zip) containing a total of 386 files: 387 data files of anion data from across the Lawrence Berkeley National Laboratory (LBNL) Watershed Function Scientific Focus Area (SFA) which is reported in .csv files per location and a locations.csv (1 file) with latitude and longitude for each location; (2) a file-level metadata (v7_20260901_flmd.csv) file that lists each file contained in the dataset with associated metadata; (3) a data dictionary (v7_20260901_dd.csv) file that contains terms/column_headers used throughout the files along with a definition, units, and data type; and (4) a anion MDL fact sheet (anion_MDLs_202608 in PDF and docx formats). Missing values within the anion data files are noted as either "-9999" or "0.0" for not detectable (N.D.) data. There are a total of 47 locations containing anion data. Update on 2022-06-10: versioned updates to this dataset was made along with these changes: (1) updated anion data for all locations up to 2021-12-31, (2) removal of units from column headers in datafiles, (3) added row underneath headers to contain units of variables, (4) restructure of units to comply with CSV reporting format requirements, and (5) the addition of the file-level metadata (flmd.csv) and data dictionary (dd.csv) were added to comply with the File-Level Metadata Reporting Format. Update on 2022-09-09: Updates were made to reporting format specific files (file-level metadata and data dictionary) to correct swapped file names, add additional details on metadata descriptions on both files, add a header_row column to enable parsing, and add version number and date to file names (v2_20220909_flmd.csv and v2_20220909_dd.csv). Update on 2022-12-20: Updates were made to both the data files and reporting format specific files. Conversion issues affecting ER-PLM locations for anion data was resolved for the data files. Additionally, the flmd and dd files were updated to reflect the updated versions of these files. Available data was added up until 2022-03-14. Update on 2023-08-08: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-05-19. The file level metadata and data dictionary files were updated to reflect the additional data added. Update on 2024-03-11: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-09-11. Further, revisions to the data files were made to remove incorrect data points (from 1970 and 2001). The reporting format specific files were updated to reflect the additional data added. Update on 2025-05-15: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until the end of WY2024 (September 30, 2024). International Generic Sample Numbers (IGSNs), when registered, were added to the data files. The reporting format specific files were updated to reflect the additional data added. Update on 2026-09-01: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until the end of WY2025 (September 30, 2025). An anion MDL document was included in this update.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

High-throughput computation of electric polarization in solids via Berry flux diagonalization

Electric polarization in the absence of an externally applied electric field is a key property of polar materials, but the standard interpolation-based ab initio approach to compute polarization differences within the modern theory of polarization presents challenges for automated high-throughput calculations. Berry flux diagonalization [J. Bonini et al., Phys. Rev. B 102, 045141 (2020)] has been proposed as an efficient and reliable alternative, though it has yet to be widely deployed. Here, we assess Berry flux diagonalization using ab initio calculations of a large set of materials, introducing and validating heuristics that ensure branch alignment with a minimal number of intermediate interpolated structures. Our automated implementation of Berry flux diagonalization succeeds in cases where prior interpolation-based workflows fail due to band-gap closures or branch ambiguities. Benchmarking with ab initio calculations of 176 candidate ferroelectrics, we demonstrate the efficacy of the approach on a broad range of insulating materials and obtain accurate effective polarization values with fewer interpolated structures than prior automated interpolation-based workflows. Our real-space heuristics that can predict gauge stability a priori from ionic displacements enable a general automated framework for reliable polarization calculations and efficient high-throughput screening of chemically and structurally diverse polar insulators. These results establish Berry flux diagonalization as a robust and efficient method to compute the effective polarization of solids and to accelerate the data-driven discovery of functional polar materials.

Poteshman, Abigail N. [University of Chicago, IL (↗
DOE OSTI2025

Bridging hadronic and vacuum structure by heavy quarkonia

We discuss the central and, mostly, spin-dependent potentials in heavy quarkonia $\overline{b}$$b$,$\overline{c}$$c$, with two goals in mind. The first is phenomenological: using the splitting between the 1S and 2S pairs, as well as the 1P and 2P quartet masses, we obtain pertinent matrix elements of all these potentials. The second is theoretical: using standard wave functions, we compute these matrix elements, quantifying the perturbative, nonperturbative and “string” contributions. The model for nonperturbative effects is a “dense instanton liquid model,” in which the QCD vacuum is made mostly of (strongly color correlated) instanton-anti-instanton pairs or “molecules.” Their contributions are calculated via standard Wilson lines, with or without extra powers of gauge fields. We find a reasonable description of all central, spin-spin, and spin-orbit forces at distances 𝑟 = 0–0.7 fm, relevant for $\overline{b}$$b$ and $\overline{c}$$c$ quarkonia.

Bound states↗
DOE OSTI2025

Intrinsic charm and the 𝐷 + − 𝐷 − asymmetry produced in proton-proton collisions

We investigate the contribution of the charm-anticharm (𝑐⁢$\overline{𝑐}$) asymmetry of the proton eigenstate obtained from QCD lattice gauge to the asymmetry of 𝐷 + , 𝐷 − and 𝐷 0 , $\overline{𝐷}$ 0 mesons produced in 𝑝⁢𝑝 collisions at large Feynman variables 𝑥. It is shown that an important tool for establishing the intrinsic charm (IC) content of the proton is the charm hadron-antihadron asymmetry formed in 𝑝⁢𝑝 collisions. Predictions for the asymmetry as a function of 𝑥 for different IC probabilities are presented. We show that the interference of the intrinsic |𝑢⁢𝑢⁢𝑑⁢𝑐⁢$\overline{𝑐}$⟩ Fock state with the standard contribution from the perturbative QCD evolution leads to a large 𝐷 + ⁢𝐷 − asymmetry at large Feynman 𝑥.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Coherent γ *-nucleus scattering and coherent nuclear states

In the context of a McLerran-Venugopalan (MV) model for a large nucleus, coherent scattering of a virtual photon on that nucleus is evaluated in the A − = 0 gauge, the gauge appropriate for the target nucleus. The evaluation of the scattering in A − = 0 gauge is very intricate compared to the usual A + = 0 gauge evaluation natural for the scattering process, but has the advantage of directly giving the scattering in terms of a partonic description of the nucleus. In the limit where a tagged forward jet puts the dipole-nucleus scattering in the saturation regime the coherent reactions are equal to the inelastic reactions. In terms of the nuclear wave function the coherent reactions come from color singlet and zero total transverse momentum quark-antiquark pairs in the wave function and in the saturation regime the nuclear wave function is a coherent state for these pairs. In the saturation region half of all quarks (or antiquarks) come from zero momentum and color charge pairs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Multipartite entanglement structure of fibered link states

We study the patterns of multipartite entanglement in Chern-Simons theory with compact simple gauge group 𝐺 and level 𝑘 for states defined by the path integral on “link complements,” i.e., compact manifolds whose boundaries consist of 𝑛 topologically linked tori. We focus on link complements which can be described topologically as fibrations over a Seifert surface. We show that the entanglement structure of such fibered link complement states is controlled by a topological invariant, the monodromy of the fibration. Thus, the entanglement structure of a Chern-Simons link state is not simply a function of the link, but also of the background manifold in which the link is embedded. In particular, we show that any link possesses an embedding into some background that leads to Greenberger–Horne–Zeilinger state (GHZ)-like entanglement. Furthermore, we demonstrate that all fibered links with periodic monodromy have GHZ-like entanglement, i.e., a partial trace on any link component produces a separable state. These results generalize to any three dimensional topological field theory with a dual chiral rational conformal field theory.

conformal field theory↗
DOE OSTI2024

Infrared fixed point in the massless twelve-flavor SU(3) gauge-fermion system

We present strong numerical evidence for the existence of an infrared fixed point in the renormalization group flow of the SU(3) gauge-fermion system with twelve massless fermions in the fundamental representation. Our numerical simulations using nHYP-smeared staggered fermions with Pauli-Villars improvement do not exhibit any first-order bulk phase transition in the investigated parameter region. We utilize an infinite volume renormalization scheme based on the gradient flow transformation to determine the renormalization group β function. The gradient flow β function exhibits a zero at g GF ⋆ 2 = 6.60 ( 62 ) , implying that the system is infrared conformal. We calculate the leading irrelevant critical exponent γ g ⋆ = 0.199 ( 32 ) . Our prediction for γ g ⋆ is consistent with available literature at the 1 − 2 σ level. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Global anomalies of Green's function zeros.

We study global anomalies of nonlocal effective theories proposed to describe symmetry-preserving Luttinger surfaces, i.e., the momentum-space manifolds of Green’s function zeros (GFZs) at zero energy, in strongly interacting fermionic systems. In particular, we focus on the simplest possible cases associated with a gapless Dirac zero, which is the counterpart of the gapless Dirac quasiparticle in weakly interacting systems. These theories may be derived by integrating out low-energy degrees of freedom that do not couple to the relevant gauge field. We discuss the global anomaly, the bulk-boundary correspondence, and the constraint on phases consistent with the anomaly, such as non-Fermi liquids and emergent gapless quasiparticles on Luttinger surfaces. Failing to avoid spontaneous symmetry breaking in the thermodynamical limit inevitably leads to unstable GFZs. We also provide some perspective on why the related nonlocal fermionic effective theory studied recently is not a suitable starting point for a symmetrically gapped phase

Su, Lei↗
DOE OSTI2026

Tensor network simulations of quasi-GPDs in the massive Schwinger model

Generalized parton distribution functions (GPDs) are off-diagonal light-cone matrix elements that encode the internal structure of hadrons in terms of quark and gluon degrees of freedom. In this work, we present the first nonperturbative study of quasi-GPDs in the massive Schwinger model, quantum electrodynamics in 1+1 dimensions (QED 2 ), within the Hamiltonian formulation of lattice field theory. Quasidistributions are spatial correlation functions of boosted states, which approach the relevant light-cone distributions in the luminal limit. Using tensor networks, we prepare the first excited state in the strongly coupled regime and boost it to close to the light-cone on lattices of up to 400 lattice sites. We compute both quasiparton distribution functions and, for the first time, quasi-GPDs, and study their convergence for increasingly boosted states. In addition, we perform analytic calculations of GPDs in the two-particle Fock-space approximation and in the Reggeized limit, providing qualitative benchmarks for the tensor network results. Our analysis establishes computational benchmarks for accessing partonic observables in low-dimensional gauge theories, offering a starting point for future extensions to higher dimensions, non-Abelian theories, and quantum simulations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

On the lapse contour in the gravitational path integral

The gravitational path integral is usually implemented with a covariant action by analogy with other gauge field theories, but the gravitational case is different in important ways. A key difference is that the integrand has an essential singularity, which occurs at zero lapse where the spacetime metric degenerates. The lapse integration contour required to impose the local time reparametrization constraints must run from − ∞ to + ∞ , yet must not pass through zero. This raises the question: for an application—such as a partition function—where the constraints should be imposed, what is the correct integration contour, and why? We study that question by starting with the reduced phase space path integral, which involves no essential singularity. We observe that if the momenta are to be integrated before the lapse, to obtain a configuration space path integral, the lapse contour should pass below the origin in the complex lapse plane. This contour is also consistent with the requirement that quantum field fluctuation amplitudes have the usual short distance vacuum form, and with obtaining the Bekenstein-Hawking horizon entropy from a Lorentzian path integral. Published by the American Physical Society 2025

Banihashemi, Batoul (ORCID:0000000228679209)↗
DOE OSTI2026

Wilson loops with neural networks

Wilson loops are essential objects in QCD and have been pivotal in scale setting and demonstrating confinement. Various generalizations are crucial for computations needed in effective field theories. In lattice gauge theory, Wilson loop calculations face challenges, including excited-state contamination at short times and the signal-to-noise ratio issue at longer times. To address these problems, we develop a new method by using neural networks to parametrize interpolators for the static quark-antiquark pair. We construct gauge-equivariant layers for the network and train it to find the ground state of the system. The trained network itself is then treated as our new observable for the inference. Our results demonstrate a significant improvement in the signal compared to traditional Wilson loops, performing as well as Coulomb-gauge Wilson-line correlators while maintaining gauge invariance. Additionally, we present an example where the optimized ground state is used to measure the static force directly, as well as another example combining this method with the multilevel algorithm. Finally, we extend the formalism to find excited-state interpolators for static quark-antiquark systems. To our knowledge, this work is the first study of neural networks with a physically motivated loss function for Wilson loops.

Bellscheidt, Verena [Massachusetts Inst. of Techno↗
DOE OSTI2025

Cosmic structure strikes back: The elimination of vector-mediated nonstandard interaction models as a mechanism for sterile neutrino dark matter production

We revisit sterile neutrino production enabled by nonstandard interactions (NSIs) among active neutrinos mediated by new bosons. We focus on vector mediators, including neutrinophilic, gauged 𝐿 𝜇 −𝐿 𝜏 , and 𝐵−𝐿 realizations, that modify in-medium dispersion and scattering, thereby altering the active-sterile conversion history. Building on a novel production framework with NSI thermal potentials and collision integrals, we compute nonthermal phase-space distributions across sterile neutrino mixing and NSI parameters and map each point to an equivalent thermal warm dark matter particle mass 𝑚 th via linear theory transfer function fitting with the cosmological structure formation Boltzmann solver. This enables a direct reinterpretation of state-of-the-art structure formation limits from Milky Way satellites, strong lensing, and the Lyman-𝛼 forest. These limits, in conjunction with x-ray decay searches, as well as results from a wide variety of particle physics experiments allow for a more complete examination of these models. We find that these vector-mediated models are ruled out when the full combination of current constraints, listed above, are taken into account. NSI scalar-mediated models and models with low reheating temperatures remain viable.

cosmology↗
DOE OSTI2026

SAVY-4000 Finite-Element Drop Test Analysis

PFE Auxiliary Systems conducted drop testing on SAVY-4000 containers to evaluate structural response under 12-foot drop conditions. In support of that effort, a finite-element modeling capability was developed to simulate drop response across multiple container sizes and impact orientations. The purpose of this work was to provide a consistent analysis framework that could support interpretation of testing, compare response trends across multiple configurations, and generate quantities of interest for later comparison with experimental data. More broadly, the analysis and testing were intended to assess whether the containers continued to perform their primary function after a 12-foot drop, namely maintaining structural integrity and containment of the contents. The modeling approach combined an implicit preload analysis with an explicit drop simulation so that each drop event began from a mechanically realistic assembled condition, including compression of the silicone O-ring. Separate models were developed for 2-quart, 5-quart, 12-quart, and 10-gallon containers. The results were evaluated in terms of strain-gauge response, collar-lid gap behavior, and accumulated plastic strain. In addition, parametric studies were performed on the 2-quart container to assess sensitivity to O-ring stiffness, friction, canister thickness, geometry tolerance, and mesh density. The simulations showed that predicted drop responses depended strongly on both container size and drop orientation. Gap metrics identified cases in which the predicted collar-lid opening exceeded the nominal O-ring cross-section threshold, while plastic strain metrics identified localized regions of elevated permanent deformation. Parametric studies showed that the predicted response was especially sensitive to the assumed O-ring stiffness and contact friction, while the geometry tolerance study produced smaller changes in the cases examined. The main value of this work was that it established a repeatable modeling and simulation workflow to support drop-test implementation, evaluate effects of future configuration changes, and understand modeling assumptions that most influenced predicted response. At the current stage, the results were viewed as preliminary model predictions rather than validated predictions. The next step would be to compare drop-test data to the model so that predictive values of the workflow could be refined and used with greater confidence to assess whether the containers maintained structural integrity and containment of the contents after a 12-foot drop.

42 ENGINEERING↗
DOE OSTI2024

Domain decomposition efforts in Chroma

Multilevel integration is a technique used in lattice quantum chromodynamics (LQCD) simulations, where the correlation functions are decomposed into factors that depend only on fields localized within specific lattice subdomains. The approach significantly improves the efficiency of the calculations because the factors can be independently integrated. The main challenge in implementing multilevel integration is that the standard formulation of the LQCD action is not local in the presence of fermions. However, past studies have shown that approximations of the quark propagator and the fermionic determinant, which depend on the gauge fields within specific subdomains, can still be effective. We will present the current progress in supporting domain decomposition within the Chroma software, which is necessary for implementing multilevel integration approaches. Most of the efforts have focused on extending the Chroma code base to efficiently manipulate subdomains for lattice fields and operators, as well as performing inversions and eigendecompositions within these domains.

Alcalde, Eloy Romero↗
DOE OSTI2025

Dual View of the Z 2 -Gauged XY Model in 3D

The 𝑍 2 -gauged XY model is of long-standing interest both in the context of nematic order, and the study of fractionalization and superconductivity. This Letter presents heuristic arguments that no deconfinement of the XY field occurs in this model and presents results of a large-scale Monte Carlo simulations on a cubic lattice that are consistent with this conclusion. Furthermore, the correlation radius determining the confinement is found to be growing rapidly as a function of the parameters in the phase featuring the nematic order. Thus, mesoscopic properties of the system can mimic deconfinement with high accuracy in some part of the phase diagram.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Bayes_Opt-SWMM: A Gaussian process-based Bayesian optimization tool for real-time flood modeling with SWMM

Real-time flood model plays a pivotal role in averting urban flood damage, particularly when there is minimal lead time for preparatory measures. However, urban flood modeling in real-time often contends with inherent uncertainties arising from input data uncertainty and parameter ambiguities. Here this study introduces a real-time calibration (RTC) tool called Bayes_Opt-SWMM, specifically tailored for real-time urban flood modeling and uncertainty optimization. This tool leverages the Gaussian process-based Bayesian optimization algorithm and interfaces seamlessly with the Stormwater Management Model (SWMM). It integrates real-time model forcing data and flood monitoring collected through sensors and gauges which are strategically placed within critical locations of urban drainage systems. Our approach hinges on the Surrogate Model based Uncertainty Optimization (SMUO) concept, providing an avenue for enhancing real-time flood modeling. Bayes_Opt-SWMM runs the optimization process using a surrogate model called Gaussian Process emulator with two inference methods: (1) the Gaussian Process (GP) model and (2) Markov Chain Monte Carlo (MCMC) algorithm in GP model (GP_MCMC). Furthermore, three acquisition functions, namely Expected Improvement (EI), Maximum Probability of Improvement (MPI), and Lower Confidence Bound (LCB), facilitate optimal parameter fitting within the surrogate models. The efficiency of GP-based surrogate models in learning SWMM model parameters, leads to an improved uncertainty quantification and accelerated real-time flood modeling in urban areas. Overall, Bayes_Opt-SWMM emerges as a cost-effective and valuable tool for real-time flood modeling and monitoring, with significant potential for managing intelligent storm water systems in urban environments.

54 ENVIRONMENTAL SCIENCES↗