Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Calculation”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

First-principles calculation of Hubbard U for Terbium metal under high pressure

Abstract Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction U of elemental Terbium (Tb) metal in the pressure range ∼ 0–65 GPa. The resulting first-principles U values with experimental crystal structures enable us to examine the magnetic properties of Tb using a DFT+U method. The lowest-energy magnetic states in our calculations for different high-pressure Tb phases—including hcp, α -Sm, and dhcp—are found to be compatible with the corresponding magnetic ordering vectors reported in experiments. The result shows that the inclusion of Hubbard U substantially improves the accuracy and efficiency in modeling correlated rare-earth materials. Our study also provides the necessary U information for other quantum many-body techniques to study Tb under extreme pressure conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ab initio many-fermion structure calculations on a quantum computer

To overcome the limitations of existing algorithms for solving self-bound quantum many-body problems—such as those encountered in nuclear and particle physics—that access only a restricted subset of energy levels and provide limited structural information, we introduce and demonstrate a novel quantum-classical approach capable of resolving the complete bound-state spectrum. This method also provides the total angular momentum 𝐽 associated with each eigenstate. Here, our approach is based on expressing the Hamiltonian in second-quantized form within a novel input model combined with a scan scheme, enabling broad applicability to configuration-interaction calculations across diverse fields. We apply this hybrid method to compute, for the first time, the bound-state spectrum together with corresponding 𝐽 values of 20 O using a realistic strong-interaction Hamiltonian. Our approach applies to hadron spectra and 𝐽 values solved in the relativistic basis light-front quantization approach.

Du, Weijie [Chinese Academy of Sciences (CAS), Lan↗
DOE OSTI2025

Tunable energy landscape of screw dislocation cores by compositional fluctuations in bcc high-entropy alloys from first-principles calculations

The energy landscape of screw dislocation cores plays a central role in dislocation-mediated deformation mechanisms in body-centered cubic (bcc) metals. In bcc high-entropy alloys (HEAs), this energy landscape is modulated by local compositional fluctuations, which has important implications for deformation processes in these materials. Through first-principles calculations, this study investigates high-symmetry screw dislocation core structures in NbTaMoW and NbTaTiHf bcc HEAs. The results show that alloying group IV transition metals lead to large local lattice distortions at dislocation cores, which is demonstrated to be an important factor governing fluctuations in core configurations along a dislocation line. Importantly, group IV elements near the core induce features in the energy landscape that are exclusive for HEAs, specifically lowering the energy of core configurations that are unstable in elemental bcc metals. A combined influence of these chemical effects with crystallographic details enables the activation of glide planes, a feature that has been linked to ductility improvements in bcc HEAs. These findings provide new insights into the atomic-scale mechanisms underlying dislocation mobility in bcc HEAs, offering a pathway for designing materials with tailored mechanical properties.

Borges, Pedro P P O↗
DOE OSTI2026

Quantum Monte Carlo calculation of {delta}C in the superallowed beta decay of 10C

We perform an ab initio quantum Monte Carlo calculation of the isospin-symmetry-breaking correction δC to the superallowed β decay of ¹⁰C. Using both phenomenological and chiral nuclear interactions, we evaluate the Fermi matrix element and quantify its deviation from the canonical √2 value. The resulting δC values lie in the range ≈ 0.15–0.25% and are consistent, within sizable uncertainties (approximately 34%–65% relative), across Hamiltonians, indicating no statistically significant dependence on the choice of nuclear interaction. The extracted values of Vud are also found to be compatible with current determinations within these uncertainties.

Piarulli, M↗
DOE OSTI2025

Self-consistent microscopic calculations for electron captures on nuclei in core-collapse supernovae

Calculations for electron capture rates on nuclei with atomic numbers between 𝑍 = 20 and 𝑍 = 52 are performed in a self-consistent finite-temperature covariant energy density functional theory within the relativistic quasiparticle random-phase approximation. Electron captures on these nuclei contribute most to reducing the electron fraction during the collapse phase of core-collapse supernovae. The rates include contributions from allowed (Gamow-Teller) and first-forbidden (FF) transitions, and it is shown that the latter become dominant at high stellar densities and temperatures. Temperature-dependent effects such as Pauli unblocking and transitions from thermally excited states are also included. The new rates are implemented in a spherically symmetric one-dimensional simulation of the core-collapse phase. The results indicate that the increase in electron capture rates, due to inclusion of FF transitions, leads to reductions of the electron fraction at nuclear saturation density, the peak neutrino luminosity, and enclosed mass at core bounce. The new rates reaffirm that the most relevant nuclei for the deleptonization situate around the 𝑁 = 50 and 82 shell closures, but, compared to previous simulations, nuclei are less proton rich. Here, the new rates developed in this work are available, and will be of benefit to improve the accuracy of multidimensional supernova simulations.

Electron & muon capture↗
DOE OSTI2026

Machine-learned quantum molecular dynamics calculations of warm dense equation of state and ionic transport coefficients of deuterated water

White dwarf models require accurate equations of state and ionic transport coefficients in the warm dense matter regime, where kinetic theory models and tabulated equations of state are often inaccurate. In this work, spectral-partitioned density functional theory and machine-learned interatomic potentials are combined to perform large-scale, first-principles quantum molecular dynamics simulations of deuterated water (D 2 O) near the principal Hugoniot. This approach retains Kohn-Sham accuracy while achieving orders-of-magnitude speedup, yielding converged equation of state and transport properties over a broad pressure and temperature range. The results reveal the thermodynamic conditions under which ionic transport models for interdiffusivity and shear viscosity converge and identify those in closest agreement with density functional theory benchmarks at temperatures in the warm dense matter regime. The present framework extends first-principles transport calculations to higher temperatures than previously achieved, and provides an efficient, scalable, and general approach for studying transport properties in complex multicomponent mixtures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Fast and accurate calculation of EXAFS Debye-Waller factors in U⁢O2 using the dynamical matrix method

Theoretical modeling of bonding dynamics in metal oxides is required for predicting their thermal conductivity, catalytic activity, and mechanical properties. A primary challenge is the scarcity of experimental methods for validating theoretical predictions of these atomic-scale dynamics. This work presents a workflow that uses experimental extended x-ray absorption fine structure (EXAFS) data collected at high temperatures to validate an interatomic force field for uranium dioxide (UO2), an important model material. The validated force field is then used to drive computationally intensive molecular dynamics (MD) simulations and as input for the much faster dynamical matrix Debye-Waller (DMDW) method. The predicted values of the Debye-Waller factors from the DMDW calculations are in good agreement with those obtained from the MD simulations, with residual pair-specific differences attributable to quantum zero-point motion at low temperatures and lattice anharmonicity at high temperatures. We further show that theoretical EXAFS spectra constructed directly from DMDW-derived Debye-Waller factors reproduce the experimental data (at relatively low temperatures) with accuracy comparable to full MD-EXAFS, providing an additional validation of the choice of the potential. This study establishes a validated, rapid computational pathway for modeling bond dynamics, naturally incorporating quantum nuclear\\\\r\\\\nstatistics absent in classical simulations, which are essential for the mechanistic understanding of complex oxide materials.

58 GEOSCIENCES↗
DOE OSTI2026

Quantum Monte Carlo calculation of 𝛿 NS in 10 C using an effective field theory approach

Here, we compute radiative corrections to the superallowed 𝛽 decay of 10 C in an effective field theory approach using nuclear matrix elements obtained from quantum Monte Carlo calculations. These corrections are an important ingredient in the extraction of the Cabibbo-Kobayashi-Masakawa quark mixing matrix element 𝑉 𝑢⁢𝑑 , and the role of this work is to illuminate the uncertainties arising from nuclear structure. Our results provide good agreement with both the traditional extraction of 𝑉 𝑢⁢𝑑 , as well as with a more recent evaluation performed using the no-core shell model and a dispersion formalism. The dominant uncertainty in this approach is the presence of two unknown low-energy constants that enter into the relevant nuclear matrix elements. Future determinations of these low-energy constants—either from QCD or modeling them with two nucleon amplitudes—would improve the precision of the extraction in this formalism.

beta decay↗
DOE OSTI2026

From closed shells to open shells: Coupled-cluster calculations of atomic nuclei

Coupled-cluster theory is a powerful tool for first-principles calculations of atomic nuclei, enabling accurate predictions of nuclear observables across the Segrè chart. While coupled-cluster computations are especially efficient at shell closures, extensions have been developed to tackle open-shell nuclei, by exploiting the equation-of-motion method or by expanding the coupled-cluster wave function on top of a symmetry-breaking (either deformed or superfluid) reference state. In this study, we provide a comprehensive comparison of these different formulations applied to the calcium and nickel isotopes using nuclear two-and three-body interactions from chiral effective field theory. Here, based on ground-state energies, two-neutron separation energies, and two-neutron shell gaps, different coupled-cluster computations—based on symmetry-broken reference states and equationof-motion techniques— offer consistent descriptions of bulk properties across medium-mass isotopic chains.

Marino, Francesco [Johannes Gutenberg-Universität ↗
DOE OSTI2025

Coupling between collective modes in the deformed 98 Zr nucleus: Insights from consistent HFB + QRPA calculations with the Gogny interaction

The zirconium isotopes exhibit structural properties that present multiple challenges to nuclear theory. Investigations of the coupling present within isoscalar modes and within isovector modes are scarce but important for advancing our understanding of the microscopic picture of nuclei. To explore some of these underlying coupling features, and to test the predictive power of a state-of-the-art nuclear structure approach, we provide a detailed analysis of the properties of 90,96,98 Zr . This region includes a benchmarking case and offers insights into nuclear deformation phenomena. Here, to investigate the coupling between collective modes in deformed nuclei, we focused our analysis on the ground and excited-state properties of these isotopes, employing a consistent approach with the axially symmetric deformed Hartree-Fock-Bogoliubov (HFB) and the quasiparticle random phase approximation (QRPA) framework, both using the Gogny D1M force. This approach effectively describes both low-lying and giant-resonance states. We devoted special attention to the deformed 98 Zr nucleus, where we confirm the existence of coupling between monopole and quadrupole excitations through the 𝐾 𝜋 = 0 + QRPA components and demonstrate an analogous dipole-octupole coupling through the 𝐾 𝜋 = 0 − and 𝐾 𝜋 = 1 − components. Intrinsic transition densities and associated radial projections illustrate the coupling. Our work complements and extends earlier studies carried out using density-functional-based methods and notably, we included the complete Coulomb interaction also in the pairing fields, i.e., we treat terms exactly that are approximated in typical calculations that use the Gogny D1 and D2 interaction families.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Quantum Monte Carlo Calculations of Magnetic Form Factors in Light Nuclei

Here, we present Quantum Monte Carlo calculations of magnetic form factors in A = 6-10 nuclei, based on Norfolk two- and three-nucleon interactions, and associated one- and two-body electromagnetic currents. Agreement with the available experimental data for 6 Li, 7 Li, 9 Be and 10 B up to values of momentum transfer q ~ 3 fm -1 is achieved when two-nucleon currents are accounted for. We present a set of predictions for the magnetic form factors of 7 Be, 8 Li, 9 Li, and 9 C. In these systems, two body currents account for ~ 40-60% of the total magnetic strength. Measurements in any of these radioactive systems would provide valuable insights on the nuclear magnetic structure emerging from the underlying many-nucleon dynamics. A particularly interesting case is that of 7 Be, as it would enable investigations of the magnetic structure of mirror nuclei

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Lattice calculation of light meson radiative leptonic decays

In this work, we perform a lattice QCD calculation of the branching ratios and the form factors\r\nof radiative leptonic decays P →ℓνℓγ (P= π,K) using Nf = 2+1 domain wall fermion ensembles\r\ngenerated by the RBC and UKQCD collaborations at the physical pion mass. We adopt the\r\ninfinite-volume reconstruction (IVR) method, which extends lattice data to infinite volume and\r\neffectively controls the finite-volume effects. This study represents a first step toward a complete\r\ncalculation of radiative corrections to leptonic decays using the IVR method, including both real\r\nphoton emissions and virtual photon loops. For decays involving a final-state electron, collinear\r\nradiative corrections, enhanced by the large logarithmic factors such as ln(m2\r\nπ/m2e) and ln(m2K/m2e), can reach the level of O(10%) and are essential at the current level of theoretical and experimental precision. After including these corrections, our result for π →eνeγ agrees with the PIBETA measurement; for K →eνeγ, our results are consistent with the KLOE data and exhibit a 1.7σtension with E36; and for K →µνµγ, where radiative corrections are negligible, our results confirm the previously observed discrepancies between lattice results and the ISTRA/OKA measurements at large photon energies, and with the E787 results at large muon–photon angles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Parton physics from a heavy-quark operator product expansion: Lattice QCD calculation of the fourth moment of the pion distribution amplitude

The pion light-cone distribution amplitude (LCDA) is an essential nonperturbative input for a range of high-energy exclusive processes in quantum chromodynamics. Building on our previous work, the continuum limit of the fourth Mellin moment of the pion LCDA is determined in quenched QCD using quark masses which correspond to a pion mass of 𝑚 𝜋 = 550 MeV. This calculation finds ⟨𝜉 2 ⟩ = 0.202⁢(8)⁢(9) and ⟨𝜉 4 ⟩ = 0.039⁢(28)⁢(11) where the first error indicates the combined statistical and systematic uncertainty from the analysis and the second indicates the uncertainty from working with Wilson coefficients computed to next-to-leading order. These results are presented in the $\overline{\textrm{MS}}$ scheme at a renormalization scale of 𝜇 = 2 GeV.

Detmold, William [Massachusetts Inst. of Technolog↗
DOE OSTI2025

Calculating Critical Inertia of a Power System

The increasing integration of renewable energy sources in modern power systems has led to a decline in system inertia, raising concerns about frequency stability following large disturbances. Determining critical inertia is essential to prevent excessive frequency decline and ensure grid stability. This paper evaluates four different methods for calculating critical inertia, using the Electric Reliability Council of Texas (ERCOT) system as a test case. The results highlight the importance of employing multiple methodologies to capture the full spectrum of inertia requirements.

Hakim sneha, Fariha [University of Tennessee, Knox↗
DOE OSTI2025

Total Radioisotope Yield Calculator

An initial number of fissions on a fissile/fissionable material, defined by ENDF library availability, is used to produce an initial inventory of fission products (FPs). The FPs are decayed using full, analytical solutions to the Bateman equations to calculate the FP inventory at a user-specified time. Output can contain information about activity, mass, dose rate, and gamma-ray intensities based on user-defined parameters, given as .txt or .xlsx file formats. Full execution and display of results takes 5-10 seconds, depending on the complexity of the input parameters.

Holschuh, ThomasV [Idaho National Laboratory (INL)↗
DOE OSTI2025

Calculator For Radioisotope Yields, Targets, And Products

An initial number of atoms in a material (by element or by isotope), defined by ENDF library availability, is used to produce an initial reaction products (RPs). The RPs are decayed using full, analytical solutions to the Bateman equations to calculate the RP inventory at a user-specified time. Since each radioisotope's inventory is known, the proportion to the total may be shown for each isotope. The total dose rate and activity is the main objective for experimenters. Built-in information about many reactors and irradiation positions is available. Full execution and display of results takes 5-10 seconds, depending on the complexity of the input parameters.

Holschuh, ThomasV [Idaho National Laboratory (INL)↗
DOE OSTI2026

EnergyPlus View Factor Calculation

The Python code takes EnergyPlus input files and creates input for the View3D program, executes the View3D program, then inserts the respective view factors into the EnergyPlus input file, thus streamlining the process of view factor calculation and modification of the EnergyPlus input file.

Kunwar, Niraj [Oak Ridge National Laboratory (ORNL↗