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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.

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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Ab initio quantum many-body description of superconducting trends in the cuprates

Using a systematic ab initio quantum many-body approach that goes beyond low-energy models, we directly compute the superconducting pairing order and estimate the pairing gap of several doped cuprate materials and structures within a purely electronic picture. We find that we can correctly capture two well-known trends: the pressure effect, where the pairing order and gap increase with intra-layer pressure, and the layer effect, where the pairing order and gap vary with the number of copper-oxygen layers. From these calculations, we observe that the strength of superexchange and the covalency at optimal doping are the best descriptors for these trends. Our microscopic analysis further identifies that strong short-range spin fluctuations and multi-orbital charge fluctuations drive the development of the pairing order. Our work illustrates the possibility of a material-specific ab initio understanding of unconventional high-temperature superconducting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Universal shift of the fidelity susceptibility peak away from the critical point of the Berezinskii-Kosterlitz-Thouless quantum phase transition

We show that the peak which can be observed in fidelity susceptibility around the Berezinskii-Kosterlitz-Thouless transition is shifted from the quantum critical point (QCP) at J c to J * in the gapped phase by a value | J *– J c | = B 2 /36, where B 2 is a transition width controlling the asymptotic form of the correlation length ξ~exp(– B /√| J – J c |) in that phase. This is in contrast to the conventional continuous QCP where the maximum is an indicator of the position of the critical point. The shape of the peak is universal, emphasizing the close connection between fidelity susceptibility and the correlation length. Here, we support those arguments with numerical matrix product state simulations of the one-dimensional Bose-Hubbard model in the thermodynamic limit, where the broad peak is located at J * = 0.212 that is significantly different from J c = 0.3048(3). In the spin-3/2 XXZ model the shift from J c = 1 to J * = 1.0021 is small but the narrow universal peak is much more pronounced over the nonuniversal background.

36 MATERIALS SCIENCE↗
DOE OSTI2024

ALP-assisted strong first-order electroweak phase transition and baryogenesis

Axion-like particles (ALPs) can be naturally lighter than the electroweak scale. We consider an ALP that couples to the Standard Model Higgs to achieve the strong first-order electroweak phase transition. We discuss the two-field dynamics of the phase transition and the associated computation in detail and identify the viable parameter space. The ALP mass can be from the MeV to GeV scale. Baryon asymmetry can be explained by local baryogenesis without violating the current electron and atom electric dipole moment bound in most of the viable parameter space. The viable parameter space can be probed through Higgs exotic decay, rare kaon decay, the electron and atomic electric dipole moment, and the effective number of neutrinos in the cosmic microwave background in the future. The gravitational-wave signal is too weak to be detected.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Random functions via Dyson Brownian Motion: progress and problems

We develope a computationally efficient extension of the Dyson Brownian Motion (DBM) algorithm to generate random function in C{sup 2} locally. We further explain that random functions generated via DBM show an unstable growth as the traversed distance increases. This feature restricts the use of such functions considerably if they are to be used to model globally defined ones. The latter is the case if one uses random functions to model landscapes in string theory. We provide a concrete example, based on a simple axionic potential often used in cosmology, to highlight this problem and also offer an ad hoc modification of DBM that suppresses this growth to some degree.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Extracting the distribution amplitude of light pseudoscalar mesons using the HOPE method

The pseudoscalar meson light-cone distribution amplitudes (LCDAs) are essential non-perturbative inputs for a range of high-energy exclusive processes in quantum chromodynamics. In this proceedings, progress towards a determination of the low Mellin moments of the pion and kaon LCDAs by the HOPE Collaboration is reported.

Chang, Alex [National Yang Ming Chiao Tung Univers↗
DOE OSTI2025

Investigating the crust of neutron stars with neural-network quantum states

An accurate description of low-density nuclear matter is crucial for explaining the physics of neutron star crusts. In the density range between approximately 0.01 fm −3 and 0.1 fm −3 , matter transitions from neutron-rich nuclei to various higher-density pasta shapes, before ultimately reaching a uniform liquid. In this work, we introduce a variational Monte Carlo method based on a neural Pfaffian-Jastrow quantum state, which allows us to model the transition from the liquid phase to neutron-rich nuclei microscopically. At low densities, nuclear clusters dynamically emerge from the microscopic interactions among protons and neutrons, which we model based on pionless effective field theory. Our variational Monte Carlo approach represents a significant improvement over the state-of-the-art auxiliary-field diffusion Monte Carlo method, which is severely hindered by the fermion-sign problem in this low-density regime and cannot capture the onset of clusters. In addition to computing the energy per particle of symmetric nuclear matter and pure neutron matter, we analyze an intermediate isospin-asymmetry configuration to elucidate the formation of nuclear clusters. We also provide evidence that the presence of such nuclear clusters influences the amount of protons in the crust compared to protons in beta-equilibrated, neutrino-transparent matter.

Nuclear astrophysics↗
DOE OSTI2026

Rotating synchrotron radiation: Photon emission from magnetized and rotating quark-gluon plasma

This paper investigates the production of nonprompt photons originating from rotating synchrotron radiation (RoSyRa), specifically the emission of photons by a rigidly rotating quark-gluon plasma in thermal equilibrium, in the presence of an external magnetic field. We compute the nonprompt photon spectrum and its elliptic flow (𝑣 2 ) at midrapidity. In particular, we investigate the finite-volume effects. We find that at low transverse momentum, the magnetic field induces a significant 𝑣 2 , while the plasma rotation boosts the synchrotron radiation of negatively charged quarks. These findings make RoSyRa a viable candidate mechanism to resolve the “direct photon puzzle.”

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Classical eikonal from Magnus expansion

In a classical scattering problem, the classical eikonal is defined as the generator of the canonical transformation that maps in-states to out-states. It can be regarded as the classical limit of the log of the quantum S-matrix. In a classical analog of the Born approximation in quantum mechanics, the classical eikonal admits an expansion in oriented tree graphs, where oriented edges denote retarded/advanced worldline propagators. The Magnus expansion, which takes the log of a time-ordered exponential integral, offers an efficient method to compute the coefficients of the tree graphs to all orders. We exploit a Hopf algebra structure behind the Magnus expansion to develop a fast algorithm which can compute the tree coefficients up to the 12th order (over half a million trees) in less than an hour. In a relativistic setting, our methods can be applied to the post-Minkowskian (PM) expansion for gravitational binaries in the worldline formalism. We demonstrate the methods by computing the 3PM eikonal and find agreement with previous results based on amplitude methods. Importantly, the Magnus expansion yields a finite eikonal, while the naïve eikonal based on the time-symmetric propagator is infrared-divergent from 3PM on.

Black Holes↗
DOE OSTI2025

Visualization of Noisy and Less Noisy Computational Basis States in Quantum Computing

Quantum computing technology holds substantial promise as a reliable computational paradigm. However, current noisy intermediate scale quantum (NISQ) systems, are significantly impacted by noise originating from hardware inconsistencies. This noise causes errors and lowers output fidelity. So we must find which basis states cause errors. However, there are two main challenges in analyzing noise corresponding to basis states. First, the noise distribution data is high dimensional in nature, thereby making its analysis challenging. Second, although functional box plots have been used in the state of the art research to understand such a high dimensional data, they suffer from clutter and occlusion issues because of overplotting. In this study, we introduce an innovative visualization pipeline to address the aforementioned challenges to provide a clear depiction of noisy and less-noisy basis states. Specifically, our proposed visualization pipeline comprises three stages namely, low dimensional embedding, clustering, and violin plot visualization, to reduce visual clutter and effectively analyze high-dimensional noise distribution data. Our analysis uses quantum machine learning (QML) circuits as case study for drawing a distinction between noisy and less noisy basis states.

Senapati, Priyabrata [Kent State University]↗
DOE OSTI2025

Non-Markovian dynamics of a superconducting qubit in a phononic bandgap

Reducing decoherence in quantum computers rapidly decreases the overhead needed to construct a logical qubit from physical qubits. In solid-state systems, a class of defects known as two-level systems is a major source of decoherence. Currently, superconducting qubit experiments reduce dissipation due to the two-level systems by using large device dimensions. However, this approach only provides partial protection and results in a trade-off between qubit size and dissipation. In this work, we instead engineer the interactions between a qubit and the surrounding two-level systems using phononics. We fabricate a superconducting qubit on a phononic-bandgap metamaterial that suppresses phonon emission mediated by the two-level systems. The phonon-engineered bath of two-level systems shows increased lifetime and affects the thermalization dynamics of the qubit. Within the phononic bandgap, we observe the emergence of a non-Markovian qubit behaviour. Further, combined with qubit miniaturization, our approach could substantially extend the qubit relaxation times.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

ν-point energy correletors with F AST EEC: Small-x physics from LHC jets

In recent years, energy correlators have emerged as a powerful tool for studying jet substructure, with promising applications such as probing the hadronization transition, analyzing the quark-gluon plasma, and improving the precision of top quark mass measurements. The projected N-point correlator measures correlations between N final-state particles by tracking the largest separation between them, showing a scaling behavior related to DGLAP splitting functions. These correlators can be analytically continued in N, commonly referred to as ν-correlators, allowing access to non-integer moments of the splitting functions. Of particular interest is the ν → 0 limit, where the small momentum fraction behavior of the splitting functions requires resummation. Originally, the computational complexity of evaluating ν-correlators for M particles scaled as 2 2M , making it impractical for real-world analyses. However, by using recursion, we reduce this to M 2M , and through the FastEEC method of dynamically resolving subjets, M is replaced by the number of subjets. This breakthrough enables, for the first time, the computation of ν-correlators for LHC data. In practice, limiting the number of subjets to 16 is sufficient to achieve percent-level precision, which we validate using known integer-ν results and convergence tests for non-integer ν. We have implemented this in an update to FastEEC and conducted an initial study of power-law scaling in the perturbative regime as a function of ν, using CMS Open Data on jets. The results agree with DGLAP evolution, except at small ν, where the anomalous dimension saturates to a value that matches the BFKL anomalous dimension.

Energy correlators↗
DOE OSTI2025

Cryogenic optical beam steering for superconducting device calibration

We have developed a calibration system based on a micro-electromechanical systems (MEMS) mirror that is capable of delivering an optical beam over a wavelength range of 180 -- 2000 nm (0.62 -- 6.89 eV) in a sub-Kelvin environment. This portable, integrated system can steer the beam over a $\sim$3 cm $\times$ 3 cm area on the surface of any sensor with a precision of $\sim$100 $μ$m, enabling characterization of device response as a function of position. This fills a critical need in the landscape of calibration tools for sub-Kelvin devices, including those used for dark matter detection and quantum computing. These communities have a shared goal of understanding the impact of ionizing radiation on device performance, which can be pursued with our system. This paper describes the design of the first-generation calibration system and the results from successfully testing its performance at room temperature and 20 mK.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Quantum Monte Carlo Benchmarking of Molecular Adsorption on Graphene-Supported Single Pt Atom

The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. Here, this study benchmarks the performance of density functional theory (DFT) calculations against diffusion Monte Carlo (DMC) calculations for adsorption properties of small gas molecules relevant to CO oxidation—namely O 2 , CO, CO 2 , and atomic oxygen—on a single Pt atom supported by pristine graphene. Our findings reveal that DMC calculations provide a significantly different landscape of adsorption energetics compared to DFT results. Notably, DFT predicts different lowest-energy configurations and spin states, particularly for O 2 , which suggests potential discrepancies in predicting the catalytic behavior. Furthermore, this study identifies the critical issue of CO poisoning, highlighted by the large disparity between the DMC adsorption energies of O 2 (−1.23(2) eV) and CO (−3.37(1) eV), which can inhibit the catalytic process. These results emphasize the necessity for more sophisticated computational approaches in catalysis research, aiming to refine the prediction accuracy of reaction mechanisms and to enhance the design of more effective catalysts.

Ahn, Jeonghwan [University of Illinois at Urbana-C↗
DOE OSTI2022

Droplet formation simulation using mixed finite elements

Droplet formation happens in finite time due to the surface tension force. The linear stability analysis is useful to estimate the size of a droplet but fails to approximate the shape of the droplet. This is due to a highly nonlinear flow description near the point where the first pinch-off happens. A one-dimensional axisymmetric mathematical model was first developed by Eggers and Dupont [“Drop formation in a one-dimensional approximation of the Navier–Stokes equation,” J. Fluid Mech. 262, 205–221 (1994)] using asymptotic analysis. This asymptotic approach to the Navier–Stokes equations leads to a universal scaling explaining the self-similar nature of the solution. Numerical models for the one-dimensional model were developed using the finite difference [Eggers and Dupont, “Drop formation in a one-dimensional approximation of the Navier–Stokes equation,” J. Fluid Mech. 262, 205–221 (1994)] and finite element method [Ambravaneswaran et al., “Drop formation from a capillary tube: Comparison of one-dimensional and two-dimensional analyses and occurrence of satellite drops,” Phys. Fluids 14, 2606–2621 (2002)]. The focus of this study is to provide a robust computational model for one-dimensional axisymmetric droplet formation using the Portable, Extensible Toolkit for Scientific Computation. The code is verified using the Method of Manufactured Solutions and validated using previous experimental studies done by Zhang and Basaran [“An experimental study of dynamics of drop formation,” Phys. Fluids 7, 1184–1203 (1995)]. The present model is used for simulating pendant drops of water, glycerol, and paraffin wax, with an aspiration of extending the application to simulate more complex pinch-off phenomena.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Advection algorithms for quantum neutrino moment transport

Neutrino transport in compact objects is an inherently challenging multidimensional problem. Here, this difficulty is compounded if one includes flavor transformation—an intrinsically quantum phenomenon requiring one to follow the coherence between flavors and thus necessitating the introduction of complex numbers. To reduce the computational burden, simulations of compact objects that include neutrino transport often make use of momentum-angle-integrated moments (the lowest order ones being commonly referred to as the energy density and flux) and these quantities can be generalized to include neutrino flavor, i.e., they become quantum moments. Numerous finite-volume approaches to solving the moment evolution equations for classical neutrino transport have been developed based on solving a Riemann problem at cell interfaces. In this paper we describe our generalization of a Riemann solver for quantum moments, specifically decomposing complex numbers in terms of a (signed) magnitude and phase instead of real and imaginary parts. We then test our new algorithm in numerous cases showing a neutrino fast flavor instability, varying from toy models with analytic solutions to snapshots from neutron star merger simulations. Compared to previous algorithms for neutrino transport with flavor mixing, we find uniformly smaller growth rates of the flavor transformation along with concomitantly larger length-scales, and that the results are a better match with the growth rates seen from multiangle codes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

A three dimensional field formulation, and isogeometric solutions to point and line defects using Toupin's theory of gradient elasticity at finite strains

In this study, we present a field formulation for defects that draws from the classical representation of the cores as force dipoles. We write these dipoles as singular distributions. Exploiting the key insight that the variational setting is the only appropriate one for the theory of distributions, we arrive at universally applicable weak forms for defects in nonlinear elasticity. Remarkably, the standard, Galerkin finite element method yields numerical solutions for the elastic fields of defects that, when parameterized suitably, match very well with classical, linearized elasticity solutions. The true potential of our approach, however, lies in its easy extension to generate solutions to elastic fields of defects in the regime of nonlinear elasticity, and even more notably for Toupin's theory of gradient elasticity at finite strains (Toupin Arch. Ration. Mech. Anal., 11 (1962) 385). In computing these solutions we adopt recent numerical work on an isogeometric analytic framework that enabled the first three-dimensional solutions to general boundary value problems of Toupin's theory (Rudraraju et al. Comput. Methods Appl. Mech. Eng., 278 (2014) 705). We first present exhaustive solutions to point defects, edge and screw dislocations, and a study on the energetics of interacting dislocations. Then, to demonstrate the generality and potential of our treatment, we apply it to other complex dislocation configurations, including loops and low-angle grain boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Final Technical Report for U.S.-Japan Hadronic Physics Exchange Program for Studies of Hadron Structure and QCD

Nuclear physics explores the fundamental properties of matter -- how protons and neutrons emerge as quantum systems of elementary particles, how they form the atomic nuclei, and how they give rise to the wide variety of phenomena and applications at biological, technical, and astronomical scales. It is a global scientific effort centered around large-scale experimental user facilities (particle accelerators and detectors), advanced theoretical methods and concepts, and computational techniques and resources. Exchange of knowledge and ideas, scientific collaboration, and workforce development on a global scale are essential for the future of the field. The nuclear physics program envisaged in the 2023 DOE/NSF NSAC Long-Range Plan and pursued at the U.S. National Labs has strong synergies with programs at other facilities worldwide and will realize significant benefits from international collaboration. Nuclear physics is also recognized for promoting international cooperation in the broadest sense through joint construction and operation of experimental equipment, personal contacts between scientists, and education and training. The U.S.-Japan Hadronic Physics Exchange Program (USJPHE) supported collaborative scientific research in hadronic physics and quantum chromodynamics. USJHPE focused on subject areas related to the programs at current and future experimental facilities in the U.S.\ and Japan and supported both experimental and theoretical studies. USJHPE particularly aimed to realize synergies between the hadronic physics programs at Jefferson Lab 12 GeV and J-PARC resulting from the complementarity of electromagnetic and hadronic probes in the multi-GeV energy range. Subject areas of common interest included the quark-gluon structure of hadrons and nuclei, meson and baryon spectroscopy, strangeness and hypernuclear physics, and other related topics. USJHPE also supported research in hadronic physics and nuclear-physics-enabled tests of fundamental symmetries related to the programs at Brookhaven National Lab, Fermilab, KEK, Spring-8, and university-based facilities in the U.S. and Japan. USJHPE especially promoted collaboration between the U.S. and Japanese nuclear physics communities in developing the physics program and instrumentation for the future Electron-Ion Collider. USJHPE was intended to provide travel grants to U.S.-based scientists (primary institutional affiliation with a U.S.\ university, national laboratory, or other research center) to visit Japanese institutions and conduct collaborative research there. The program supported senior researchers, postdoctoral fellows, and students. Continuing the setup of the preceding grant period, J-PARC served as the Japanese “hub” for U.S. physicists for short- and long-term visits, and JLab served as the corresponding U.S. “hub”. The program was officially managed through the U. of Connecticut in Storrs, CT. Support for Japanese physicists visiting the U.S. was provided through funds from Japanese funding agencies. The USJHPE program promoted the scientific exchange and the collaborative spirit in hadronic physics between the two countries.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Exploiting a Shortcoming of Coupled-Cluster Theory: The Extent of Non-Hermiticity as a Diagnostic Indicator of Computational Accuracy

The fundamental non-Hermitian nature of the forms of the coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present paper shows how this can be used to an advantage. Specifically, the non-symmetric nature of the reduced one-particle density matrix (in the molecular orbital basis) is advocated as a diagnostic indicator of computational quality. In the limit of the full coupled-cluster theory [which is equivalent to full configuration interaction (FCI)], the electronic wave function and correlation energy are exact within a given one-particle basis set, and the symmetric character of the exact density matrix is recovered. The extent of the density matrix asymmetry is shown to provide a measure of “how difficult the problem is” (like the well-known T 1 diagnostic), but its variation with the level of theory also gives information about “how well this particular method works”, irrespective of the difficulty of the problem at hand. The proposed diagnostic is described and applied to a select group of small molecules, and an example of its overall utility for the practicing quantum chemist is illustrated through its application to the beryllium dimer (Be 2 ). Future application of this idea to excited states, open-shell systems, and symmetry-breaking problems and an extension of the method to the two-particle density are then proposed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗