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DOE OSTI2024

Extracting Higher Central Charge from a Single Wave Function

A (2+1)D topologically ordered phase may or may not have a gappable edge, even if its chiral central charge c_ is vanishing. Recently, it was discovered that a quantity regarded as a "higher" version of chiral central charge gives a further obstruction beyond c_ to gapping out the edge. Here, in this Letter, we show that the higher central charges can be characterized by the expectation value of the partial rotation operator acting on the wave function of the topologically ordered state. This allows us to extract the higher central charge from a single wave function, which can be evaluated on a quantum computer. Our characterization of the higher central charge is analytically derived from the modular properties of edge conformal field theory, as well as the numerical results with the ν = 1/2 bosonic Laughlin state and the non-Abelian gapped phase of the Kitaev honeycomb model, which corresponds to U(1) 2 and Ising topological order, respectively. The Letter establishes a numerical method to obtain a set of obstructions to the gappable edge of (2+1)D bosonic topological order beyond c_, which enables us to completely determine if a (2+1)D bosonic Abelian topological order has a gappable edge or not. We also point out that the expectation values of the partial rotation on a single wave function put a constraint on the low-energy spectrum of the bulk-boundary system of (2+1)D bosonic topological order, reminiscent of the Lieb-Schultz-Mattis-type theorems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Phonon scattering effects from point and extended defects on thermal conductivity studied via ion irradiation of crystals with self-impurities

Fundamental theories predict that reductions in thermal conductivity from point and extended defects can arise due to phonon scattering with localized strain fields. In this paper, to experimentally determine how these strain fields impact phonon scattering mechanisms, we employ ion irradiation as a controlled means of introducing strain and assorted defects into the lattice. In particular, we observe the reduction in thermal conductivity of intrinsic natural silicon after self-irradiation with two different silicon isotopes, $^{28}\mathrm{Si}^{+}$ and $^{29}\mathrm{Si}^{+}$. Irradiating with an isotope with a nearly identical atomic mass as the majority of the host lattice produces a damage profile lacking mass impurities and allows us to assess the role of phonon scattering with local strain fields on the thermal conductivity. Our results demonstrate that point defects will decrease the thermal conductivity more so than spatially extended defect structures assuming the same volumetric defect concentrations due to the larger strain per defect that arises in spatially separated point defects. Finally, with thermal conductivity models using density functional theory, we show that for a given defect concentration, the type of defect (i.e., point vs extended) plays a negligible role in reducing the thermal conductivity compared to the strain per defect in a given volume.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Cooperative spin coupling in PrFeO3

A transition from crystal-field to spin wave excitations has been experimentally observed in PrFeO3 using inelastic neutron scattering. Theoretical modeling with density functional theory and the mean field random phase approximation successfully reproduces the experimental observations and allows extraction of the values for the various exchange interactions. The study reveals that the strong coupling between the two magnetic sublattices of Pr and Fe is the fundamental mechanism underlying the low-temperature Pr magnetism. This coupling, analogous to the Dicke cooperative interaction between atoms and photons, polarizes the Pr moments, enhances the Pr-Pr interactions, and contributes to the formation of a quasidoublet, leading to the transition from single-particle to collective excitations within the Pr sublattice. Furthermore, this coupling induces spin reorientation on the Fe sublattice. The manipulation of magnetic moments via spin waves is achievable through the coupling between different magnetic sublattices in a bulk material containing multiple magnetic ions.

Garlea, Vasile [ORNL] (ORCID:0000000253227271)↗
DOE OSTI2025

Surrogate models for linear response

Linear response theory is a well-established method in physics and chemistry for exploring excitations of many-body systems. In particular, the quasiparticle random-phase approximation (QRPA) provides a powerful microscopic framework by building excitations on top of the mean-field vacuum; however, its high computational cost limits model calibration and uncertainty quantification studies. Here, we present two complementary QRPA surrogate models and apply them to study response functions of finite nuclei. One is a reduced-order model that exploits the underlying QRPA structure, while the other utilizes the recently developed parametric matrix model algorithm to construct a map between the system’s Hamiltonian and observables. Our benchmark applications, the calculation of the electric dipole polarizability of 180 Yb and the 𝛽-decay half-life of 80 Ni, show that both emulators can achieve 0.1%–1% accuracy while offering a 6–7 orders of magnitude speedup compared to state-of-the-art QRPA solvers. These results demonstrate that the developed QRPA emulators are well positioned to enable Bayesian calibration and large-scale studies of computationally expensive physics models describing the properties of many-body systems.

Beta decay↗
DOE OSTI2016

SU-F-J-74: High Z Geometric Integrity and Beam Hardening Artifact Assessment Using a Retrospective Metal Artifact Reduction (MAR) Reconstruction Algorithm

Purpose: To test the efficacy of a retrospective metal artifact reduction (MAR) reconstruction algorithm for a commercial computed tomography (CT) scanner for radiation therapy purposes. Methods: High Z geometric integrity and artifact reduction analysis was performed with three phantoms using General Electric’s (GE) Discovery CT. The three phantoms included: a Computerized Imaging Reference Systems (CIRS) electron density phantom (Model 062) with a 6.5 mm diameter titanium rod insert, a custom spine phantom using Synthes Spine hardware submerged in water, and a dental phantom with various high Z fillings submerged in water. Each phantom was reconstructed using MAR and compared against the original scan. Furthermore, each scenario was tested using standard and extended Hounsfield Unit (HU) ranges. High Z geometric integrity was performed using the CIRS phantom, while the artifact reduction was performed using all three phantoms. Results: Geometric integrity of the 6.5 mm diameter rod was slightly overestimated for non-MAR scans for both standard and extended HU. With MAR reconstruction, the rod was underestimated for both standard and extended HU. For artifact reduction, the mean and standard deviation was compared in a volume of interest (VOI) in the surrounding material (water and water equivalent material, ∼0HU). Overall, the mean value of the VOI was closer to 0 HU for the MAR reconstruction compared to the non-MAR scan for most phantoms. Additionally, the standard deviations for all phantoms were greatly reduced using MAR reconstruction. Conclusion: GE’s MAR reconstruction algorithm improves image quality with the presence of high Z material with minimal degradation of its geometric integrity. High Z delineation can be carried out with proper contouring techniques. The effects of beam hardening artifacts are greatly reduced with MAR reconstruction. Tissue corrections due to these artifacts can be eliminated for simple high Z geometries and greatly reduced for more complex geometries.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Effect of the bimodality of a QD array on the optical properties and threshold characteristics of QD lasers

Heterostructures with InGaAs quantum dots (QDs) are synthesized on vicinal GaAs (001) substrates. The photoluminescence (PL) spectra and threshold characteristics of edge-emitting QD lasers are studied in the temperature range 10-400 K. The structural properties of QDs are examined by transmission electron microscopy. Analysis of the PL spectra demonstrates the bimodality of the QD array, which leads to an unusual temperature behavior of the PL spectra and threshold current density. A model of the population of a bimodal QD array by carriers, describing the observed phenomena, is considered.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Electronic structure of single-layer superlattices (GeC){sub 1}(SiC){sub 1}, (SnC){sub 1}(SiC){sub 1}, and (SnC){sub 1}(GeC){sub 1}

The crystal and electronic structures of GeC, SiC, and SnC crystals and superlattices based on them, GeC/SiC, SnC/SiC, and SnC/GeC, are modeled within density functional theory. The equilibrium lattice constants are obtained, the band spectra and densities of states are calculated, and the specific features of the formation of the valence band and chemical bonding in these crystals and superlattices are studied.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Detection of UV Radiation from Extensive Air Showers: Prospects for Cherenkov Gamma-Ray Astronomy

Cherenkov emission of extensive air showers (EAS) from cosmic gamma rays and cosmic-ray protons has been modelled. Spectral density of such emission in the 240–700 nm band has been determined for 3 GeV–10 TeV primaries of both sorts. It has been shown that the ratio of EAS Cherenkov emission fluxes in the optical and ultraviolet (UV) bands substantially depends on the sort of the primary, so the ratio can be employed to select gamma-ray events from the background produced by cosmic rays. Detection of EAS Cherenkov emission with specialized silicon photomultipliers sensitive in the UV band would allow one to substantially extend the duty cycle of a Cherenkov gamma-ray telescope, as it would be possible to observe the showers during moonlit nights. The UV-sensitive silicon photomultipliers developed at the Ioffe Institute would allow to detect gamma-ray-induced EAS at the Cherenkov gamma-ray observatory ALEGRO over a threshold of about 40 GeV at 5 km above sea level and about 80 GeV at 2 km above sea level.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

3D-QSAR study of steroidal and azaheterocyclic human aromatase inhibitors using quantitative profile of protein–ligand interactions

Aromatase is a member of the cytochrome P450 superfamily responsible for a key step in the biosynthesis of estrogens. As estrogens are involved in the control of important reproduction-related processes, including sexual diferentiation and maturation, aromatase is a potential target for endocrine disrupting chemicals as well as breast cancer therapy. In this work, 3D-QSAR combined with quantitative profle of protein–ligand interactions was employed in the identifcation and characterization of critical steric and electronic features of aromatase-inhibitor complexes and the estimation of their quantitative contribution to inhibition potency. Bioactivity data on pIC 50 values of 175 steroidal and 124 azaheterocyclic human aromatase inhibitors (AIs) were used for the 3D-QSAR analysis. For the quantitative description of the efects of the hydrophobic contact and nitrogen–heme–iron coordination on aromatase inhibition, the hydrophobicity density feld model and the smallest dual descriptor Δf(r) S were introduced, respectively. The model revealed that hydrophobic contact and nitrogen–heme–iron coordination primarily determines inhibition potency of steroidal and azaheterocyclic AIs, respectively. Moreover, hydrogen bonds with key amino acid residues, in particular Asp309 and Met375, and interaction with the heme–iron are required for potent inhibition. Phe221 and Thr310 appear to be quite fexible and adopt diferent conformations according to a substituent at 4- or 6-position of steroids. Flexible docking results indicate that proper representation of the residues’ fexibility is critical for reasonable description of binding of the structurally diverse inhibitors. Our results provide a quantitative and mechanistic understanding of inhibitory activity of steroidal and azaheterocyclic AIs of relevance to adverse outcome pathway development and rational drug design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Thermal effects in molecular gas-filled hollow-core fibers

Few-cycle sources with high average powers are required for applications to attosecond science. Raman-enhanced spectral broadening of Yb-doped laser amplifiers in molecular gases can yield few-cycle pulses, but thermal excitation of vibrational and rotational degrees of freedom may preclude high-power operation. Here we investigate changes in the spectral broadening associated with repetitive laser interactions in an N 2 O -filled hollow-core fiber. By comparing experimental measurements of the spectrum associated with each laser pulse to simulations based on a density matrix model, we find that losses in a spectral bandwidth and transmission are largely dominated by thermal excitation of the gas.

Beetar, John E. (ORCID:000000032885852X)↗
DOE OSTI2017

Investigation of the Origin of Catalytic Activity in Oxide-Supported Nanoparticle Gold

Since Haruta’s discovery in 1987 of the surprising catalytic activity of supported Au nanoparticles, we have seen a very large number of experimental and theoretical efforts to explain this activity and to fully understand the nature of the behavior of the responsible active sites. In 2011, we discovered that a dual catalytic site at the perimeter of ~3nm diameter Au particles supported on TiO 2 is responsible for oxidative catalytic activity. O 2 molecules bind with Au atoms and Ti4+ ions in the TiO 2 support and the weakened O-O bond dissociates at low temperatures, proceeding to produce O atoms which act as oxidizing agents for the test molecule, CO. The papers supported by DOE have built on this finding and have been concerned with two aspects of the behavior of Au/TiO 2 catalysts: (1). Mechanistic behavior of dual catalytic sites in the oxidation of organic molecules such as ethylene and acetic acid; (2). Studies of the electronic properties of the TiO 2 (110) single crystal in relation to its participation in charge transfer at the occupied dual catalytic site. A total of 20 papers have been produced through DOE support of this work. The papers combine IR spectroscopic investigations of Au/TiO 2 catalysts with surface science on the TiO 2 (110) and TiO 2 nanoparticle surfaces with modern density functional modeling. The primary goals of the work were to investigate the behavior of the dual Au/Ti 4+ site for the partial oxidation of alcohols to acids, the hydrogenation of aldehydes and ketones to alcohols, and the condensation of oxygenate intermediates- all processes related to the utilization of biomass in the production of useful chemical energy sources.

09 BIOMASS FUELS↗
DOE OSTI2021

(U) A Linear Response Model Predicts Reactivity From a Density Profile

We tested the ability to predict the system reactivity, described by alpha, given a density profile using a simple linear system response. We generated a suite of 1-dimensional density profiles that consisted of nominal density, a discontinuity, and a decay. These profiles were prescribed a functional form and the mass was conserved in all cases. From these density profiles, we calculated the alpha value of the 3-dimensional system.We calculated a linear response function given a training set of the 1-dimensional density profiles, and the system reactivity described by alpha. We tested the robustness of the response function using the remaining test data. Our results showed very good agreement between the predicted and calculated test values, where the distribution of alpha differences was centered about zero and had a standard deviation of 0.005 gens/shake. The predicted and calculated alpha values did not significantly differ (t=-0.0009 p<0.99). We used Singular Value Decomposition (SVD) to reduce the matrix rank by retaining95% of the cumulative singular value contributions. This reduced the matrix rank by 91.7%. We generated the linear response matrix and calculated the difference between the predicted and calculated alpha values. Using the reduced order matrix, we showed good agreement between the predicted and calculated alpha values where the distribution of differences was centered near zero, the standard deviation was 0.006 gens/shake, and the statistical t-test showed good agreement (t=0.02, p<0.98). These results show a linear relationship between a series of 1-dimensional density profiles,where the mass was conserved, and the system reactivity. The next steps of this work will be to investigate the linear response using 2-dimensional density profiles.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Modeling Ni Coarsening and Migration in the Hydrogen Electrode of Solid oxide Cells under Operating Conditions

Ni coarsening and migration is the most important degradation in the hydrogen electrode of solid oxide cells. This presentation reviews our works on Ni coarsening and migration in NETL over the past years. We used simulation techniques including phase-field modeling and density function theory to investigate possible mechanisms of Ni coarsening and migration, including self-diffusion of Ni, diffusion of gaseous Ni(OH)2, surface diffusion of Ni(OH)x and Ni-YSZ wettability change, and examined the effect of operating conditions on these mechanisms. So far, none of the mechanisms can fully explain the experiments. Remaining questions and possible paths forward are summarized and discussed.

Lei, Yinkai↗
DOE OSTI2024

Direct Feed High-Level Waste APPS Model Glass Testing (DFHLW APPS) Matrix

This report summarizes the data collected during the batching and melting of the Direct Feed High-Level Waste APPS Model Glass Matrix (DFHLW APPS) to serve as a quality-assured validation of the Aspen Process Performance Simulation (APPS) formulation method. Of 15 glasses tested, 12 satisfied all target property constraints. Two glasses, APPS-05 and -06, formed nepheline on canister centerline cooling heat-treatment and failed the Product Consistency Test response limits. Glass APPS-07-2 formed unacceptably high concentrations of crystals (primarily Na3Nd(PO4)2) when heat treated at 950 °C. All other glasses were found to be satisfactory. The measured property values were compared to predicted values from a set of current models. In many cases the current models were found to be inadequate for design of DFHLW glasses. These models are being adjusted to correct for mispredictions. Other models, e.g., density, toxicity characteristic leaching procedure, and sulfur solubility, are adequate for formulation of DFHLW glasses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗