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DOE OSTI2025

A Novel Approach to Fast Calculation of High-Order Q-Cumulants

The method of Q-cumulants has been shown as a powerful tool to study the fine details of the azimuthal anisotropies in high-energy nucleus-nucleus collisions. A new method for the fast calculation of arbitrary order Q-cumulant $v_{n}\{2k\}$ values, based on the partition of a non-negative integer l $\le$ m for calculation of the 2m-particle azimuthal correlations is presented in this paper. Unlike the standard Q-cumulants method in which the calculation of high-order multi-particle calculations is impractical, the newly proposed method enables easy calculation. The validity of the method is proven via a toy model that uses the elliptic power distribution to simulate anisotropic emission of particles. The method enables the study of fine details of the $v_{2}$ distribution, such as higher-order central moments of the $v_{2}$ distribution, as well as the hydrodynamic behavior of the Quark-Gluon Plasma.

FOS: Physical sciences↗

DOE OSTI2025

Stable isotope equilibria in the dihydrogen-water-methane-ethane-propane system. Part 1: Path-integral calculations with CCSD(T) quality potentials

Isotopic compositions of alkanes are typically assumed to be kinetically controlled, but recently is has been proposed that alkanes can isotopically equilibrate for both C and H isotopes during natural gas generation. Evaluation of this requires knowledge of the isotopic equilibrium between alkanes and other common hydrogen and carbon bearing species. Here, in this study, we calculate isotopic equilibria within and between gaseous dihydrogen (H 2 ), water (H 2 O), methane (CH 4 ), ethane (C 2 H 6 ) and propane (C 3 H 8 ), including isotope fractionation among molecules, clumped isotope effects, as well as among sites of propane (i.e., the site-specific isotope effects) from 0°C to 500°C using a path-integral method paired with high-level descriptions of molecular potentials and the diagonal correction to the Born Oppenheimer approximation. While path-integral calculations with high- level CCSD(T) potentials are available for the isotopic equilibria involving methane, the path-integral calculations for ethane and propane have only been performed based on lower-level descriptions of the molecular potentials. We analyze the relative importance of various approximations that are commonly employed when isotopic equilibria are evaluated. We find that clumped isotope effects can be calculated to the same accuracy using computationally inexpensive combination of the Bigeleisen-Mayer-Urey model with the molecular potential from density functional theory. In contrast, fractionation and site preferences of both deuterium and carbon-13 benefit from the use of the higher level CCSD(T) potentials and accounting for anharmonic effects. Additionally, for fractionation and site preference of deuterium corrections to Born-Oppenheimer approximation can also be important.

03 NATURAL GAS↗

DOE OSTI2024

HTESP (High-throughput electronic structure package): A package for high-throughput ab initio calculations

High-throughput ab initio calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of extensive theoretical data through computations enables data-driven discovery by constructing machine learning and artificial intelligence models to predict novel compounds and forecast their properties. Efficient usage and extraction of data from these existing online material databases can accelerate the next stage materials discovery that targets different and more advanced properties, such as electron–phonon coupling for phonon-mediated superconductivity. However, extracting data from these databases, generating tailored input files for different ab initio calculations, performing such calculations, and analyzing new results can be demanding tasks. Here, in this work, we introduce a software package named “HTESP” (High-Throughput Electronic Structure Package) written in Python and Bash languages, which automates the entire workflow including data extraction, input file generation, calculation submission, result collection and plotting. Our HTESP will help speed up future computational materials discovery processes.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Crack opening calculation in phase-field modeling of fluid-filled fracture: A robust and efficient strain-based method

The phase-field method has become popular for the numerical modeling of fluid-filled fractures, thanks to its ability to represent complex fracture geometry without algorithms. However, the algorithm-free representation of fracture geometry poses a significant challenge in calculating the crack opening (aperture) of phase-field fracture, which governs the fracture permeability and hence the overall hydromechanical behavior. Although several approaches have been devised to compute the crack opening of phase-field fracture, they require a sophisticated algorithm for post-processing the phase-field values or an additional parameter sensitive to the element size and alignment. Here, we develop a novel method for calculating the crack opening of fluid-filled phase-field fracture, which enables one to obtain the crack opening without additional algorithms or parameters. Here we transform the displacement-jump-based kinematics of a fracture into a continuous strain-based version, insert it into a force balance equation on the fracture, and apply the phase-field approximation. Through this procedure, we obtain a simple equation for the crack opening which can be calculated with quantities at individual material points. We verify the proposed method with analytical and numerical solutions obtained based on discrete representations of fractures, demonstrating its capability to calculate the crack opening regardless of the element size or alignment.

58 GEOSCIENCES↗

DOE OSTI2024

Direct ab initio calculation of the 4 He nuclear electric dipole polarizability

The calculation of nuclear electromagnetic sum rules by directly diagonalizing the nuclear Hamiltonian in a large basis is numerically challenging and has not been performed for A>2 nuclei. With the significant progress of high performance computing, we show that calculating sum rules using numerous discretized continuum states obtained by directly diagonalizing the ab initio no-core shell model Hamiltonian is achievable numerically. Specifically, we calculate the 4 He electric dipole (E1) polarizability, that is an inverse energy weighted sum rule, employing the Daejeon16 NN interaction. We demonstrate that the calculations are numerically tractable as the dimension of the basis increases and are convergent. Our results for the 4 He electric dipole polarizability are consistent with the most recent experimental data and are compared with those of other theoretical studies employing different techniques and various interactions.

Astronomy & Astrophysics↗

DOE OSTI2026

A framework and calculator for evaluating the impacts of shelf life extension and other food loss and waste reduction technologies

Optimization of the food supply chain (FSC) depends on reducing food waste, especially at the consumer stage, where a substantial portion of food is not eaten, but instead disposed of via landfill, incineration, or in-sink disposals. One key strategy is to increase the time that consumers have before food goes bad or expires. This study developed a framework to assess the efficacy of shelf-life extension (SLE) technologies for mitigating food loss and waste (FLW), such as packaging improvements. The impact flows through the entire FSC, reducing FLW, energy use, and other inputs at each stage. The framework and resulting calculator can be used to evaluate the impact of FLW reduction at any stage for any food commodity. As shown by two SLE cases, the calculator is valuable for policy-makers, government entities, and professionals, specifically those in marketing, business development, and capital projects teams, to comprehensively evaluate the impacts of FLW reduction technologies and practices. The framework and calculator are sensitive to the shape of the consumption curve, the fraction of inedible waste, and the current shelf life. The calculator was used to assess the impacts of the United States goal of reducing food waste by consumers through various SLE lengths. It was found that uptake of several near-ready-to-deploy SLE technologies would reduce annual food production demand by about 10–19 MMT and supply chain energy consumption by 240–410 PJ in the United States.

Food loss and waste (FLW)↗

DOE OSTI2025

An improved guess for the variational calculation of charge-transfer excitations in large systems

Ab initio quantum-chemical methods that perform well for computing the electronic ground state are not straightforwardly transferable to electronically excited states, particularly in large molecular systems. Wave function theory offers high accuracy, but is often prohibitively expensive. Methods based on time-dependent density functional theory (TD-DFT) are crucially sensitive to the chosen exchange-correlation functional (XCF) parameterization, and system-specific tuning protocols were therefore proposed to address the method's robustness. Methods based on the variational relaxation of the excited-state electron density showcased promising results for the calculation of charge-transfer excitations, but the complex shape of the electronic hypersurface makes convergence to a specific excited state much more difficult than for the ground state when standard variational techniques are applied. We address the latter aspect by providing suitable initial guesses, which we obtain by two separate constrained algorithms. Combined with the squared-gradient minimization algorithm for all-electrons relaxation in a freeze-and-release scheme (FRZ-SGM), we demonstrate that orbital-optimized density functional theory (OO-DFT) calculations can reliably converge to the charge-transfer states of interest even for large molecular systems. We test the FRZ-SGM method on a phenothiazine-anthraquinone CT excitation in a supramolecular Pd(II) coordination cage complex as a function of the cage conformation. This compound has been studied experimentally prior to our work. We compare this freeze-and-release scheme to two XCF reparameterizations, which were recently proposed as low-cost TD-DFT-based alternatives to variational methods. Two dye-semiconductor complexes, which were previously investigated in the context of photovoltaic applications, serve as a second example to investigate the convergence and stability of the FRZ-SGM approach. Our results demonstrate that FRZ-SGM provides reliable convergence for charge-transfer excited states and avoids variational collapse to lower-lying electronic states, whereas time-dependent DFT calculations with an adequate tuning procedure for the range-separation parameter provide a computationally efficient initial estimate of the corresponding energies, with a computational cost comparable to that of configuration-interaction singles (CIS) calculations.

Bogo, Nicola↗

DOE OSTI2025

Microscopic calculations with noniterative finite amplitude methods and the application to neutron radiative captures and inelastic scatterings

We derive the fully self-consistent quasiparticle random-phase approximation (QRPA) equations with noniterative finite amplitude methods and calculate the transition strengths of giant resonances. Then, we apply the QRPA results to both neutron radiative capture calculations based on the statistical Hauser-Feshbach theory and inelastic scattering calculations based on distorted-wave Born approximation (DWBA). We compare the calculated results with available experimental data and demonstrate how our approach can reproduce giant resonances and various nuclear reactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Implementation of the D1S Methodology for Shutdown Dose Rate Calculations in the OpenMC Monte Carlo Particle Transport Code

We present an implementation of the direct one-step (D1S) methodology for shutdown dose rate (SDR) calculations in the OpenMC Monte Carlo particle transport code. In addition to being the first fully open-source D1S implementation, it is also the first to require no ad hoc source code or nuclear data library modifications. The code can seamlessly switch between production of prompt and decay photons based on a user input parameter, and the decay data needed for decay photon generation are made available through a depletion chain file, which is already used for OpenMC’s built-in depletion/activation solver. A set of Python functions significantly eases the burden of computing and applying time correction factors needed to properly account for the time dependence of radionuclide activity. To assess the accuracy of the D1S implementation, SDR calculations have been carried out for three problems: a prism of iron irradiated by 14-MeV neutrons, the ITER port plug computational benchmark, and the Frascati Neutron Generator (FNG) ITER dose rate benchmark problem from the Shielding INtegral Benchmark Archive and Database (SINBAD). For each of these problems, comparisons were made to calculations using the rigorous two-step (R2S) method. The results on the iron prism problem illustrate how the D1S method achieves superior spatial resolution compared to the R2S method without the need for spatial discretization of the activation regions. The D1S and R2S results for the ITER port plug benchmark agree well with previously reported results in the literature. While the D1S results are 10% to 15% lower than the R2S results, this may be due to stochastic uncertainty and/or spatial discretization in the R2S calculations. On the FNG dose rate benchmark problem, the D1S method produces dose rate estimates that are within 4% of the dose rates predicted using a cell-based R2S workflow. The D1S estimates of the SDR are also in reasonable agreement with the experimental measurements and show the same basic trends that have been observed in previous works. A qualitative analysis of the execution time and uncertainty for the R2S and D1S workflows suggests that the D1S method would attain a higher figure of merit.

D1S method↗

DOE OSTI2025

1D model of SOL with self consistent calculation of non-coronalradiation and applications to shallow field line angles

A 1D model of the scrape off layer (SOL) is created with a physics based calculation of the impurity radiation and the inclusion of the perpendicular heat flux q ⊥ compared to previous 1D models. The calculation of the impurity radiation includes the addition of a model using parallel and perpendicular motion to calculate the impurity confinement time τ and the inclusion of charge exchange between neutral hydrogen and impurity ions. Reasonable agreement is found between the model and the 2D fluid code SOLPS-ITER. Additionally, an improvement is shown over the constant τ used in previous works The model is used to examine the effects of shallow field line angles at ITER levels of parallel heat flux (q || ). A large increase in radiation results in an increase in the upstream parallel heat flux which can still be in detachment at shallow field line angles for both q ⊥ and the calculated τ for traditional impurities (argon and nitrogen) as well as boron. The physics behind this increase in radiation at shallow field line angles is shown to be a decrease in τ and a change in the temperature profile with the inclusion of q ⊥ .

ITER↗

DOE OSTI2025

Efficient calculation of self magnetic field, self-force, and self-inductance for electromagnetic coils with rectangular cross-section

Abstract For designing high-field electromagnets, the Lorentz force on coils needs to be computed in order to design suitable support structures, and the inductance should be computed to evaluate the stored energy and dynamics. Also, the magnetic field and its variation inside the conductor is of interest for computing stress and strain, and due to superconducting quench limits. For these force, inductance, energy, and internal field calculations, the coils cannot be naively approximated as infinitesimally thin filaments due to divergences when the source and evaluation points coincide, so more computationally demanding calculations are usually required, resolving the finite cross-section of the conductors. Here, we present a new alternative method that enables the internal magnetic field vector, self-force, and self-inductance to be computed rapidly and accurately within a 1D filament model. The method is applicable to coils for which the curve center-line can have general noncircular shape, as long as the conductor width is small compared to the radius of curvature. This paper extends a previous calculation for circular-cross-section conductors (Hurwitz et al 2024 IEEE Trans. Magn. ) to consider the case of rectangular cross-section. The reduced model is derived by rigorous analysis of the singularity, regularizing the filament integrals such that they match the true high-dimensional integrals at high coil aspect ratio. The new filament model exactly recovers analytic results for a circular coil, and is shown to accurately reproduce full finite-cross-section calculations for a non-planar coil of a stellarator magnetic fusion device. Due to the efficiency of the model here, it is well suited for use inside design optimization.

Landreman, Matt (ORCID:000000027233577X)↗

DOE OSTI2024

Molecular NMR shieldings, J -couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations

This paper reports and benchmarks a new implementation of nuclear magnetic resonance shieldings, magnetizabilities, and J-couplings for molecules within semilocal density functional theory, based on numeric atom-centered orbital (NAO) basis sets. NAO basis sets are attractive for the calculation of these nuclear magnetic resonance (NMR) parameters because NAOs provide accurate atomic orbital representations especially near the nucleus, enabling high-quality results at modest computational cost. Moreover, NAOs are readily adaptable for linear scaling methods, enabling efficient calculations of large systems. Here, the paper has five main parts: (1) It reviews the formalism of density functional calculations of NMR parameters in one comprehensive text to make the mathematical background available in a self-contained way. (2) The paper quantifies the attainable precision of NAO basis sets for shieldings in comparison to specialized Gaussian basis sets, showing similar performance for similar basis set size. (3) The paper quantifies the precision of calculated magnetizabilities, where the NAO basis sets appear to outperform several established Gaussian basis sets of similar size. (4) The paper quantifies the precision of computed J-couplings, for which a group of customized NAO basis sets achieves precision of ~Hz for smaller basis set sizes than some established Gaussian basis sets. (5) The paper demonstrates that the implementation is applicable to systems beyond 1000 atoms in size.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

Exploratory calculation of 𝐾 L → 𝜇 + ⁢𝜇 − decay from lattice QCD at physical pion mass

We compute the complex, long-distance two-photon-exchange amplitude which contributes to the rare 𝐾 L → 𝜇 + ⁢𝜇 − decay from lattice QCD. We use a 24 3 × 64 physical-pion-mass gauge field ensemble at an inverse lattice spacing of 1.023 GeV and a QED ∞ -based formalism. Our implementation strategies for all five non-SU(3)-flavor-suppressed diagram topologies are given in detail. We achieve a 25% statistical precision on the dispersive part of this long-distance amplitude. This calculation is carried out with 2+1 quark flavors and therefore requires the addition of counterterms to compensate for the absence of the Glashow-Iliopoulos-Maiani mechanism. These counterterms are not included in the current calculation and will be the subject of a second paper. Although a direct comparison to experiment cannot yet be made because of those omitted counterterms, the present exploratory calculation allows one to identify principal sources of statistical uncertainty in this calculation. The precision of our results is limited by the reconstruction of the physical contribution of the 𝜂 intermediate state, for which various strategies are tested and compared.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Self-consistent quasiparticle G W and hybrid functional calculations for Al/InAs/Al heterojunctions: Band offset and spin-orbit coupling effects

The electronic structure of surfaces and interfaces plays a key role in the properties of quantum devices. Here, we study the electronic structure of realistic Al/InAs/Al heterojunctions using a combination of density functional theory with hybrid functionals and state-of-the-art quasiparticle G W (QSGW) calculations. We find a good agreement between QSGW calculations and hybrid functional calculations, which themselves compare favorably well with angle-resolved photoemission spectroscopy experiments. Our paper confirms the need for well-controlled quality of the interfaces to obtain the needed properties of InAs/Al heterojunctions. A detailed analysis of the effects of spin-orbit coupling on the spin splitting of the electronic states shows a linear scaling in k space, related to the two-dimensional nature of some interface states. The good agreement by QSGW and hybrid functional calculations opens the door towards trustable use of an effective approximation to QSGW for studying very large heterojunctions. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗

DOE OSTI2025

Collection: TD-DFT and EOM-CCSD Calculations for the GDB-9-Ex Dataset

We present two datasets that contain quantum chemical electronic structure calculations for organic molecules from the GDB-9-Ex dataset. The “GDB-9-Ex_TD-DFT-PBE0” dataset contains calculations performed using the time-dependent density functional theory (TD-DFT) first principles method, and the “GDB-9-Ex_EOMCCSD” dataset contains calculations performed using the equation-of-motion coupled cluster (EOM-CCSD) method. Both types of calculations were performed using the ORCA software and provided ultraviolet-visible spectra with a high level of accuracy.

Mehta, Kshitij [Oak Ridge National Laboratory (ORN↗

DOE OSTI2026

Memory-Aware External Facelist Calculation: A Data-Parallel Atomic Hash Counting Approach

Unstructured volumetric meshes serve as fundamental data representations in various scientific simulations and analyses. They play a crucial role in representing complex computational domains and are essential for important numerical techniques, such as finite element analysis. Whenever such a mesh is read from a file, streamed in-situ, or generated by algorithms, scientific visualization libraries rely on calculating the external surface of a geometry, named “external facelist”, to produce a polygonal mesh for rendering. Consequently, external facelist calculation has become one of the most widely used algorithms in the scientific visualization domain, necessitating optimal performance. In this paper, we explore relevant work on external facelist calculation algorithms in two common visualization libraries, VTK and Viskores, assess their performance and memory constraints, and introduce a novel memory-aware external facelist calculation algorithm employing an atomic hash counting approach. This algorithm fully leverages Viskores' data-parallel primitive operations, facilitating its execution across diverse many-core architectures. Our algorithm features the lowest memory footprint on the GPU and the second-lowest on the CPU among all evaluated methods, and it also delivers the fastest performance on both CPU and GPU. It has been made available under an open-source license in the VTK and Viskores visualization systems.

Tsalikis, Spiros [Kitware] (ORCID:0000000151137195↗

DOE OSTI2025

Ocpp 2.0.1. Interim Kpi Calculator

The project is split into four pieces. The first is a raw OCPP log parser. The second is a file splitter. The third is a message parser. The final piece is the Interim KPI calculator. The OCPP log parser was created from two different formats of raw OCPP 2.0.1 data. Its intended purpose is to extract device IDs and OCPP event messages from nontabular text logs. The parser looks for specific substrings in the logs to identify which of the two "standards" it should select from. The KPI generator does not perform any of its calculations in parallel. Instead, we opt for a naive batching approach. The splitter takes the file generated from the parser and creates many smaller files for each of the device IDs in the dataset. This allows the pandas queries in the log formatter to be iterate over a significantly smaller slice of data, increasing performance significantly. The message parser step takes messages from each of the files (containing distinct device IDs) and breaks the message out into pieces. The final result is a file with different columns specifying different attributes of the JSON message. The file is an aggregation of all different devices. This is the most complex portion of the code. The KPI calculator takes the parsed messages, as a single file, and calculates the KPI from that data. An excel file is produced with four sheets. These contain the metrics for Session Success, Charge Start Success, Charge End Success, and Charge Start Time. It includes the metrics for the different equations in the Interim KPI Implementation Guide as well as a weighted sum of the different equations for each KPI (excluding Charge End Success and Charge Start Time).

Quinn, Casey↗

DOE OSTI2024

Simple Battery Hazard Calculator

SAND2025-00455O Simple Battery Hazard Calculator is a software tool developed in Excel to analyze the electrical hazards of battery systems and determine the required personal protective equipment (PPE) for safe assembly and disassembly. It calculates potential arc flash incident energy, contact thermal hazard level, and recommends PPE based on parameters such as voltage, short circuit current, and over current protection trip time. The calculator uses a recognized method for calculating arc flash incident energy, which was previously inaccessible to most battery workers. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Rosewater, David↗