Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “theory - methods”

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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Quantum Simulation of SU(3) Lattice Yang-Mills Theory at Leading Order in Large- N c Expansion

Quantum simulations of the dynamics of QCD have been limited by the complexities of mapping the continuous gauge fields onto quantum computers. By parametrizing the gauge invariant Hilbert space in terms of plaquette degrees of freedom, we show how the Hilbert space and interactions can be expanded in inverse powers of N c . At leading order in this expansion, the Hamiltonian simplifies dramatically, both in the required size of the Hilbert space as well as the type of interactions involved. Adding a truncation of the resulting Hilbert space in terms of local energy states we give explicit constructions that allow simple representations of SU(3) gauge fields on qubits and qutrits. This formulation allows a simulation of the real time dynamics of a SU(3) lattice gauge theory on a 5 × 5 and 8 × 8 lattice on ibm_torino with a CNOT depth of 113.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Radiative Corrections to Superallowed β Decays in Effective Field Theory

The accuracy of V u d determinations from superallowed β decays critically hinges on control over radiative corrections. Recently, substantial progress has been made on the single-nucleon, universal corrections, while nucleus-dependent effects, typically parametrized by a quantity δ NS , are much less well constrained. Here, we lay out a program to evaluate this correction from effective field theory (EFT), highlighting the dominant terms as predicted by the EFT power counting. Moreover, we compare the results to a dispersive representation of δ NS and show that the expected momentum scaling applies even in the case of low-lying intermediate states. Our EFT framework paves the way toward calculations of δ NS and thereby addresses the dominant uncertainty in V u d . Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Quantifying uncertainty in high-throughput density functional theory: A comparison of AFLOW, Materials Project, and OQMD

A central challenge in high-throughput density functional theory (HT-DFT) calculations is selecting a combination of input parameters and postprocessing techniques that can be used across all materials classes, while also managing accuracy-cost tradeoffs. To investigate the effects of these parameter choices, we consolidate three large HT-DFT databases: Automatic-FLOW (AFLOW), the Materials Project (MP), and the Open Quantum Materials Database (OQMD), and compare reported properties across each pair of databases for materials calculated using the same initial crystal structure. We find that HT-DFT formation energies and volumes are generally more reproducible than band gaps and total magnetizations; for instance, a notable fraction of records disagree on whether a material is metallic (up to 7%) or magnetic (up to 15%). The variance between calculated properties is as high as 0.105 eV/atom (median relative absolute difference, or MRAD, of 6%) for formation energy, 0.65 Å 3 / atom (MRAD of 4%) for volume, 0.21 eV (MRAD of 9%) for band gap, and 0.15 μB/ formula unit (MRAD of 8%) for total magnetization, comparable to the differences between DFT and experiment. Here, we trace some of the larger discrepancies to choices involving pseudopotentials, the DFT + U formalism, and elemental reference states, and argue that further standardization of HT-DFT would be beneficial to reproducibility.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nuclear effective field theory: Status and perspectives

The nuclear physics landscape has been redesigned as a sequence of effective field theories (EFTs) connected to the Standard Model through symmetries and lattice simulations of Quantum Chromodynamics (QCD). EFTs in this sequence are expansions around different low-energy limits of QCD, each with its own characteristics, scales, and ranges of applicability regarding energy and number of nucleons. We review each of the three main nuclear EFTs---Chiral, Pionless, Halo/Cluster---highlighting their similarities, differences, and connections. Here, in doing so, we survey the structural properties and reactions of nuclei that have been derived from the \abinitio solution of the few- and many-body problem built upon EFT input.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Towards excitations and dynamical quantities in correlated lattices with density matrix embedding theory

Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is still an open problem. We show one route to obtaining excitations and dynamical spectral functions by using the techniques of DMET to approximate the matrix elements that arise in a single-mode inspired excitation ansatz. We demonstrate this approach in the one-dimensional Hubbard model, comparing the neutral excitations, single-particle density of states, charge, and spin dynamical structure factors to benchmarks from the Bethe ansatz and density matrix renormalization group. Finally, our work highlights the potential of these ideas in building computationally efficient approaches for dynamical quantities.

1-dimensional systems↗
DOE OSTI2025

Shear and bulk viscosity for a pure glue theory using an effective matrix model

At nonzero temperatures, the deconfining phase transition can be analyzed using an effective matrix model to characterize the change in holonomy. The model includes gluons and two-dimensional ghost fields in the adjoint representation, or “teens.” As ghosts, the teen fields are responsible for the decrease of the pressure as 𝑇 →𝑇 𝑑 , with 𝑇 𝑑 the transition temperature for deconfinement. Using the solution of this matrix model for a large number of colors, the parameters of the teen fields are adjusted so that the expectation value of the Polyakov loop is close to the values from the lattice. The shear, 𝜂, and bulk, 𝜁, viscosities are computed at nonzero holonomy to leading logarithmic order in weak coupling. In the pure glue theory, the value of the Polyakov loop is relatively large in the deconfined phase, ≈1/2 at 𝑇 𝑑 . Consequently, if 𝑠 is the entropy density, while 𝜂/𝑠 decreases as 𝑇 →𝑇 𝑑 , it is still well above the conformal bound. In contrast, 𝜁/𝑠 is largest at 𝑇 𝑑 , comparable to 𝜂/𝑠, then falls off rapidly with increasing temperature and is negligible by ∼2⁢𝑇 𝑑 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Evidence Theory Representations for Properties Associated With Weak Link/Strong Link Systems, Part 2: Failure Time and Failure Temperature

The use of evidence theory and associated cumulative plausibility functions (CPFs), cumulative belief functions (CBFs), cumulative distribution functions (CDFs), complementary cumulative plausibility functions (CCPFs), complementary cumulative belief functions (CCBFs), and complementary cumulative distribution functions (CCDFs) in the analysis of loss of assured safety (LOAS) for weak link (WL)/strong link (SL) systems is introduced and illustrated. Article content includes cumulative and complementary cumulative belief, plausibility, and probability for (i) time at which LOAS occurs for a one WL/two SL system, (ii) time at which a two-link system fails, (iii) temperature at which a two-link system fails, and (iv) temperature at which LOAS occurs for a one WL/two SL system. The presented results can be generalized to systems with more than one WL and two SLs.

42 ENGINEERING↗
DOE OSTI2021

Evidence Theory Representations for Properties Associated With Weak Link/Strong Link Systems, Part 3: Margins for Failure Time and Failure Temperature

The use of evidence theory and associated cumulative plausibility functions (CPFs), cumulative belief functions (CBFs), cumulative distribution functions (CDFs), complementary cumulative plausibility functions (CCPFs), complementary cumulative belief functions (CCBFs), and complementary cumulative distribution functions (CCDFs) in the analysis of time and temperature margins associated with loss of assured safety (LOAS) for one weak link (WL)/two strong link (SL) systems is illustrated. Article content includes cumulative and complementary cumulative belief, plausibility, and probability for (i) SL/WL failure time margins defined by (time at which SL failure potentially causes LOAS) – (time at which WL failure potentially prevents LOAS), (ii) SL/WL failure temperature margins defined by (the temperature at which SL failure potentially causes LOAS) – (the temperature at which WL failure potentially prevents LOAS), and (iii) SL/SL failure temperature margins defined by (the temperature at which SL failure potentially causes LOAS) – (the temperature of SL whose failure potentially causes LOAS at the time at which WL failure potentially prevents LOAS).

42 ENGINEERING↗
DOE OSTI2020

Temperature effects on the neutron matter equation of state obtained from chiral effective field theory

Temperature effects on the neutron matter equation of state (EoS) are investigated in the framework of chiral effective field theory. Recently, state-of-the-art chiral two-nucleon forces are applied from third to fifth order in the chiral expansion together with chiral three-nucleon forces, allowing for a determination of the truncation error of the theoretical predictions. The thermodynamic quantities considered include the chemical potential, the internal energy, the entropy, and the free energy. In general, good order-by-order convergence of all predictions is observed. As to be expected, temperature effects are largest at low density. Finally, the temperature dependence of the chiral three-nucleon force turns out to be weak.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Explicit kink solutions in several one-parameter families of higher-order field theory models

Here, we present several one-parameter families of higher-order field theory models some of which admit explicit kink solutions with an exponential tail while others admit explicit kink solutions with a power-law tail. Various properties of these families of kink solutions are examined in detail. Further, by applying the recent Manton formalism, we provide estimates for the kink–kink (KK) and antikink–kink (AK-K) acceleration and hence the ratio of the corresponding AK-K and KK forces.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Covariant Density Functional Theory in Nuclear Physics and Astrophysics

How does subatomic matter organize itself? Neutron stars are cosmic laboratories uniquely poised to answer this fundamental question that lies at the heart of nuclear science. Newly commissioned rare isotope facilities, telescopes operating across the entire electromagnetic spectrum, and ever more sensitive gravitational wave detectors will probe the properties of neutron-rich matter with unprecedented precision over an enormous range of densities. A coordinated effort between observation, experiment, and theoretical research is of paramount importance for realizing the full potential of these investments. Theoretical nuclear physics provides valuable insights into the properties of neutron-rich matter in regimes that are not presently accessible to experiment or observation. In particular, nuclear density functional theory is likely the only tractable framework that can bridge the entire nuclear landscape by connecting finite nuclei to neutron stars. This compelling connection is the main scope of the present review.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin densities of real interacting electrons in a static external potential. In practice, the exact density functional for the exchange-correlation (xc) energy must be approximated in a computationally efficient way. About 20 mathematical properties of the exact xc functional are known. In this work, we review and discuss these known constraints on the xc energy and hole. By analyzing a sequence of increasingly sophisticated density functional approximations (DFAs), we argue that (a) the satisfaction of more exact constraints and appropriate norms makes a functional more predictive over the immense space of many-electron systems and (b) fitting to bonded systems yields an interpolative DFA that may not extrapolate well to systems unlike those in the fitting set. We discuss both how the class of well-described systems has grown along with constraint satisfaction and the possibilities for future functional development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Data for The impact of aerosol mixing state on immersion freezing: Insights from classical nucleation theory and particle-resolved simulations

This dataset contains the values directly shown in the figures of the article "The impact of aerosol mixing state on immersion freezing: Insights from classical nucleation theory and particle-resolved simulations". This article is in preparation for submission to the journal Atmospheric Chemistry and Physics. The dataset consists of 12 NetCDF files processed from the raw output of the PartMC model. It does not include the theoretical values of frozen fraction, which can be computed using the equations provided in the paper. *New in V2: adding data for a newly included figure (INP_spectrum.nc), removing files that are no longer used in the revised manuscript figures (e.g., UNC_A_ratio=0.9_Dp=0.1.nc, UNC_A_ratio=0.9_Dp=10.0.nc, UNC_A_ratio=0.1_Dp=0.1.nc, and UNC_A_ratio=0.1_Dp=10.0.nc), and updating README.pdf accordingly.

Aerosol mixing state↗
DOE OSTI2024

Ab Initio Theory of Unconventional Superconductivity [Poster]

This is an overview of the Quasiparticle Self-Consistent GW Approximation (QSGW) with the following: (1) Origins of Superconductivity in FeSe, (2) Properties of YFe 2 Ge 2 , (3) Dynamical Mean Field Theory: for strong local correlations, and (4) is TiSe 2 an excitonic insulator?

42 ENGINEERING↗
DOE OSTI2025

Defect Thermodynamics and Transport Properties of Proton Conducting Perovskite Electrode and Electrolyte Materials Evaluated Based on Density Functional Theory Modeling

Both electron-rich and electron-poor perovskite oxides have been used in solid oxide cell applications as electrode and electrolyte materials. The rich oxygen defect chemistry and its coupling to temperature, hydrogen-steam or oxygen-steam gas pressure, or to the applied potentials creates enormous complexities for modeling performance and degradation of the materials. Herein, density functional theory-based thermodynamic modeling was carried out to describe the defect chemistry and transport properties of the proton-conducting electrolyte BaZr1-xYxO3-δ (x≤0.1) and of the triple-conducting perovskite (La,Ba)(Fe,M)O3-δ (M=Y and Zr). The defect thermodynamics of intrinsic point defects and the hydrogen-related defect reactions were solved in integrated defect models and further used to predict the Brouwer diagram and the transport properties of the functional perovskites. For the electron-poor electrolytes BaZr0.9Y0.1O3-δ, the developed model has been used to describe the experimental transport properties in the SOC operating conditions. Specifically, the roles played by the acceptor-bound holes and the intrinsic and hydrogen point defects upon the conductivities of holes, protons, and oxygen vacancies under the hydrogen-rich and oxygen-rich conditions at various humidity levels were demonstrated. A defect modeling tool was also developed for the triple-conducting perovskite (La,Ba)(Fe,M)O3-δ (M=Y and Zr) to examine magnetic effects and hydride defects in defect equilibria.

defect thermodynamics↗
DOE OSTI2025

Theory of fluctuating and critical quantum matter (Final technical report: DE-FG02-08ER46524)

The project developed the theory of electronic phenomena in quantum materials in which large fluctuations are present, driven by frustration, strong electronic interactions, topology, or other effects. Theoretical tools and results for specific materials were developed in parallel, allowing the results to be vetted and refined, and providing a resource for experimentalists. The results were reported in 53 publications over the period of the award. The sections below detail the most impactful scientific and technical results.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Report on the 35th Annual Workshop on Recent Developments in Electronic Structure Theory

The 35th Annual Workshop on Recent Developments in Electronic Structure Theory was held June 13 – 16, 2023 at the University of California, Merced, a minority-serving institution with R2 status. This workshop series travels to a different institution within the US each year, and this was the first time it was held in the underserved Central Valley of California. The Local Organizers collected suggestions from the international steering committee to put together a list of topics representing recent major developments in the field and speakers.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Randomized measurement protocols for lattice gauge theories

Randomized measurement protocols, including classical shadows, entanglement tomography, and randomized benchmarking are powerful techniques to estimate observables, perform state tomography, or extract the entanglement properties of quantum states. While unraveling the intricate structure of quantum states is generally difficult and resource-intensive, quantum systems in nature are often tightly constrained by symmetries. Furthermore, this can be leveraged by the symmetry-conscious randomized measurement schemes we propose, yielding clear advantages over symmetry-blind randomization such as reducing measurement costs, enabling symmetry-based error mitigation in experiments, allowing differentiated measurement of (lattice) gauge theory entanglement structure, and, potentially, the verification of topologically ordered states in existing and near-term experiments. Crucially, unlike symmetry-blind randomized measurement protocols, these latter tasks can be performed without relearning symmetries via full reconstruction of the density matrix.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗