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DOE OSTI2026

One-Body Properties and Their Perturbative Accuracy with Aufbau Suppressed Coupled Cluster Theory

In this work we derived and implemented the calculation of the one-body reduced density matrix for Aufbau suppressed coupled cluster theory, from which excited state natural orbitals and one-body properties, like atomic populations and dipole moments, are obtained. We utilized the natural orbitals to refine the ASCC solution for simple valence and Rydberg systems, exploring the process of repeatedly solving the ASCC equations in successive natural orbital bases to achieve independence from the starting molecular orbitals. For dipole moments in small molecules where high-level comparison data is available, we find that the accuracy of ASCC essentially matches that of linear response and equation-of-motion coupled cluster as long as care is taken to preserve the response's perturbative completeness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Dual-Wavelength Simultaneous Patterning of Degradable Thermoset Supports for One-Pot Embedded 3D Printing

Vat photopolymerization (VP) techniques have enabled the fabrication of complex geometries while balancing high precision and fast processing times. 3D printed objects are traditionally built layer-by-layer with newly cured layers being structurally supported by previous ones. Fabricating unsupported features such as overhangs and arches risks misalignment and sagging, limiting the range of accessible designs. To overcome this issue, support structures are fabricated along with the primary object as temporary scaffolds that provide stability and conserve print fidelity. For VP specifically, patterning dissolvable sacrificial supports is attractive to avoid manual removal after printing. In this study, we demonstrate a base-degradable thermoset to pattern print supports in a one-pot formulation along with the primary structural material. Efficient printing is enabled using a dual-wavelength negative imaging (DWNI) DLP printer that patterns the degradable thermoset with visible light and the permanent network with UV light, which are simultaneously projected using a single digital micromirror device (DMD). Printed objects undergo thermal postprocessing to enhance the final conversion of the primary material, after which thermoset supports are degraded in a basic, aqueous solution. This approach provides a robust method for the dual-wavelength patterning of sacrificial thermoset supports, broadening the range of accessible 3D printable materials and geometries.

3D printing↗

DOE OSTI2025

Cell-Free-Based Thermophilic Biocatalyst for the Synthesis of Amino Acids from One-Carbon Feedstocks

Bioproduction from one-carbon compounds, such as formate, is an attractive prospect due to reduced energy requirements and the possibility for using CO 2 as a sustainable feedstock. Formate-fixing pathways engineered using Escherichia coli lysate-based cell-free expression (CFE) biocatalysts have the potential to route 100% of feedstock carbon toward chemical synthesis but are undermined by siphoning of in-pathway metabolites and cofactors by the CFE background metabolism. To address this limitation, we engineer a CFE-based thermophilic multienzyme biocatalyst for the synthesis of serine and glycine from formate, bicarbonate, and ammonia. After expression of the thermophilic formate-to-serine pathway in a one-pot reaction, the mesophilic E. coli CFE background machinery is removed by simple heat denaturation, eliminating the siphoning of cofactors, inpathway metabolites, and products. After bioprocess optimization, including pathway gene expression duration and chemical synthesis temperature, we achieve near stoichiometric conversion of formate and bicarbonate to serine and glycine, reaching 97% of stoichiometric yield. The use of a moderately thermophilic biocatalyst allowed chemical synthesis to take place at mesophilic temperatures, enabling the balance of optimal enzyme activity with minimal metabolite/cofactor thermal degradation. In a fed-batch experiment, the biocatalyst shows sustained chemical synthesis rates for 8 h, paving the way toward a continuous bioprocess. Finally, a sensitivity analysis of cofactor usage revealed that the most expensive cofactors, THF and NADPH, can be reduced by 5-fold without significantly lowering product yields. To the best of our knowledge, this is the first instance of expressing a thermophilic pathway in an E. coli lysate-based CFE system to generate a thermophilic biocatalyst for use at mesophilic temperatures. The CFEbased thermophilic formate-to-serine biocatalyst triples the combined serine and glycine yield previously obtained by a CFE-based mesophilic formate-to-serine biocatalyst (30%), and quadruple the yield obtained by a purified enzyme system (22%). Ultimately, this work opens the door to using E. coli lysate-based CFE for thermophilic biocatalyst generation to achieve high chemical synthesis yields.

bacteria↗

DOE OSTI2024

Quasi-one-dimensional hydrogen bonding in nanoconfined ice

Abstract The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal should form four hydrogen bonds. However, in extreme or constrained conditions, the arrangement of water molecules deviates from conventional ice rules, resulting in properties significantly different from bulk water. In this study, we employ machine learning-driven first-principles simulations to identify a new stabilization mechanism in nanoconfined ice phases. Instead of forming four hydrogen bonds, nanoconfined crystalline ice can form a quasi-one-dimensional hydrogen-bonded structure that exhibits only two hydrogen bonds per water molecule. These structures consist of strongly hydrogen-bonded linear chains of water molecules that zig-zag along one dimension, stabilized by van der Waals interactions that stack these chains along the other dimension. The unusual interplay of hydrogen bonding and van der Waals interactions in nanoconfined ice results in atypical proton behavior such as potential ferroelectric behavior, low dielectric response, and long-range proton dynamics.

Science & Technology - Other Topics↗

DOE OSTI2025

One-shot learning for solution operators of partial differential equations

Learning and solving governing equations of a physical system, represented by partial differential equations (PDEs), from data is a central challenge in many areas of science and engineering. Traditional numerical methods can be computationally expensive for complex systems and require complete governing equations. Existing data-driven machine learning methods require large datasets to learn a surrogate solution operator, which could be impractical. Here, we propose a solution operator learning method that requires only one PDE solution, i.e., one-shot learning, along with suitable initial and boundary conditions. Leveraging the locality of derivatives, we define a local solution operator in small local domains, train it using a neural network, and use it to predict solutions of new input functions via mesh-based fixed-point iteration or meshfree neural-network based approaches. We test our method on various PDEs, complex geometries, and a practical spatial infection spread application, demonstrating its effectiveness and generalization capabilities.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Revealing reaction intermediates in one-carbon elongation by thiamine diphosphate/CoA-dependent enzyme family

2-Hydroxyacyl-CoA lyase/synthase (HACL/S) is a thiamine diphosphate (ThDP)-dependent versatile enzyme originally discovered in the mammalian α-oxidation pathway. HACL/S natively cleaves 2-hydroxyacyl-CoAs and, in its reverse direction, condenses formyl-CoA with aldehydes or ketones. The one-carbon elongation biochemistry based on HACL/S has enabled the use of molecules derived from greenhouse gases as biomanufacturing feedstocks. We investigated several HACL/S family members with high activity in the condensation of formyl-CoA and aldehydes, and distinct chain-length specificities and kinetic parameters. Our analysis revealed the structures of enzymes in complex with acyl-CoA substrates and products, several covalent intermediates, bound ThDP and ADP, as well as the C-terminal active site region. One of these observed states corresponds to the intermediary α–carbanion with hydroxymethyl-CoA covalently attached to ThDP. This research distinguishes HACL/S from related sub-families and identifies key residues involved in substrate binding and catalysis. These findings expand our knowledge of acyloin-condensation biochemistry and offer attractive prospects for biocatalysis using carbon elongation.

2-hydroxyacyl-CoA lyase↗

DOE OSTI2025

The DESI One-Percent Survey: Modelling the clustering and halo occupation of all four DESI tracers with U CHUU

We present results from a set of mock lightcones for the DESI One-Percent Survey, created from the UCHUU simulation. This 8 h −3 Gpc 3 N-body simulation comprises 2.1 trillion particles and provides high-resolution dark matter (sub)haloes in the framework of the Planck-based ΛCDM cosmology. Employing the subhalo abundance matching (SHAM) technique, we populated the UCHUU (sub)haloes with all four DESI tracers – Bright Galaxy Survey (BGS), luminous red galaxies (LRGs), emission line galaxies (ELGs), and quasars (QSOs) – to z = 2.1. Our method accounts for redshift evolution as well as the clustering dependence on luminosity and stellar mass. The two-point clustering statistics of the DESI One-Percent Survey generally agree with predictions from UCHUU across scales ranging from 0.3 h −1 Mpc to 100 h −1 Mpc for the BGS and across scales ranging from 5 h −1 Mpc to 100 h −1 Mpc for the other tracers. We observed some differences in clustering statistics that can be attributed to incompleteness of the massive end of the stellar mass function of LRGs, our use of a simplified galaxy-halo connection model for ELGs and QSOs, and cosmic variance. We find that at the high precision of UCHUU, the shape of the halo occupation distribution (HOD) of the BGS and LRG samples is smaller bias values, likely due to cosmic variance. The bias dependence on absolute magnitude, stellar mass, and redshift aligns with that of previous surveys. These results provide DESI with tools to generate high-fidelity lightcones for the remainder of the survey and enhance our understanding of the galaxy-halo connection.

cosmology↗

DOE OSTI2025

Stability analysis of the Eulerian–Lagrangian finite volume methods for nonlinear hyperbolic equations in one space dimension

In this paper, we construct a novel Eulerian–Lagrangian finite volume (ELFV) method for nonlinear scalar hyperbolic equations in one space dimension. It is well known that the exact solutions to such problems may contain shocks though the initial conditions are smooth, and direct numerical methods may suffer from restricted time step sizes. To relieve the restriction, we propose an ELFV method, where the space-time domain was separated by the partition lines originated from the cell interfaces whose slopes are obtained following the Rakine–Hugoniot junmp condition. Unfortunately, to avoid the intersection of the partition lines, the time step sizes are still limited. To fix this gap, we detect effective troubled cells (ETCs) and carefully design the influence region of each ETC, within which the partitioned space-time regions are merged together to form a new one. Then with the new partition of the space-time domain, we theoretically prove that the proposed first-order scheme with Euler forward time discretization is total-variation-diminishing and maximum-principle-preserving with at least twice larger time step constraints than the classical first order Eulerian method for Burgers’ equation. Numerical experiments verify the optimality of the designed time step sizes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Design and Implementation of Surface Eroding Thermocouples for Stage-One Modular Divertor Integration at the DIII-D Tokamak

The DIII-D has upgraded its upper divertor to a modular system using copper alloy pedestals to alter the divertor geometry without changing the vessel structure. Six new graphite tiles were designed for the shape and volume rise (SVR) divertor. Here, these new SVR tiles facilitated the formation of a poloidal array of 27 surface eroding thermocouples (SETCs) in the upper divertor region. At one location, a specialized recessed SETC, paired with a standard flush SETC, was installed in one of the ceiling tiles to provide comprehensive heat flux measurements, distinguishing between charged and noncharged particle contributions. Upgrades were made to the SETC system in the small-angle slot (SAS) divertor to improve overall performance. These upgrades included optimizing the feedthrough system to double the thermocouple cable capacity and reallocating cables from the SAS area to the SVR divertor. A compact isolation amplifier system with a fixed gain of 41 was employed to improve the signal level and minimize interference. Additionally, two analog-to-analog fiber systems were implemented for transmitting thermocouple signals over a single fiber, significantly reducing both noise levels and costs. The newly installed SETCs in the SVR divertor successfully completed initial commissioning testing. The SETCs captured the in-out asymmetry in the power distribution between the inner and outer strike points and demonstrated the dependency of the heat flux profile on the outer strike point location. During divertor detachment, heat flux mitigation was noted at the outer strike point location, while significant heat flux contributions from neutral particles were measured in the SVR divertor.

Divertor↗

DOE OSTI2025

Exact spectral gaps of random one-dimensional quantum circuits

The spectral gap of local random quantum circuits is a fundamental property that determines how close the moments of the circuit's unitaries match those of a Haar random distribution. When studying spectral gaps, it is common to bound these quantities using tools from statistical mechanics or via quantum information-based inequalities. Here, by focusing on the second moment of one-dimensional unitary circuits where nearest-neighboring gates act on sets of qudits (with open and closed boundary conditions), we show that one can exactly compute the associated spectral gaps. Indeed, having access to their functional form allows us to prove several important results, such as the fact that the spectral gap for closed boundary condition is exactly the square of the gap for open boundaries, as well as improve on previously known bounds for approximate design convergence. Finally, we verify our theoretical results by numerically computing the spectral gap for systems of up to 70 qubits, as well as comparing them to gaps of random orthogonal and symplectic circuits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

One- and two-body current contributions to lepton-nucleus scattering

Modeling lepton-nucleus scattering with the accuracy required to extract neutrino-oscillation parameters from long- and short-baseline experiments necessitates retaining most quantum-mechanical effects. One such effect is the interference between one- and two-body current operators in the transition currents, which has been known to enhance the cross sections, especially in transverse kinematics. Here, we incorporate such interference in the spectral function formalism, which combines relativistic currents and kinematics with an accurate description of the initial target state. Our analysis of lepton-scattering off 12 C demonstrates that interference effects appreciably enhance the transverse electromagnetic response functions and the flux-folded neutrino-nucleus cross section, in both cases, improving the agreement with experimental data. We discuss the impact on the neutrino-oscillation program and the determination of nucleon axial form factors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Influence of extended interactions on spin dynamics in one-dimensional cuprates

Quasi-one-dimensional (1D) materials provide a unique platform for understanding the importance and influence of extended interactions on the physics of strongly correlated systems due to their relative structural simplicity and the existence of powerful theoretical tools well-adapted to one spatial dimension. Recently, this was highlighted by anomalous observations in the single-particle spectral function A(q, ω) of 1D cuprate chain compounds, measured by angle-resolved photoemission spectroscopy (ARPES), which were explained by the presence of a long-range attractive interaction. Such an extended interaction should leave its fingerprints on other observables, notably the dynamical spin structure factor S(q, ω), measured by neutron scattering or resonant inelastic x-ray scattering (RIXS). Starting from a simple Hubbard Hamiltonian in 1D and using time-dependent density matrix renormalization group (tDMRG) methods, we show that the presence of long-range attractive coupling, directly through an instantaneous Coulomb interaction V or retarded electron phonon (el-ph) coupling, can introduce significant spectral weight redistribution in S(q, ω) across a wide range of doping. Here, this underscores the significant impact that extended interactions can have on dynamical correlations among particles, and the importance of properly incorporating this influence in modeling. Our results demonstrate that S(q, ω) can provide a sensitive experimental constraint, which complements ARPES measurements, in identifying key interactions in 1D cuprates, beyond the standard Hubbard model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

One dimensional staggered bosons, clock models, and their noninvertible symmetries

We study systems of staggered boson Hamiltonians in a one dimensional lattice and in particular how the translation symmetry by one unit in these systems is in reality a noninvertible symmetry closely related to T-duality. We also study the simplest systems of clock models derived from these staggered boson Hamiltonians. We show that the noninvertible symmetries of these lattice models together with the discrete Z N symmetry predict that these are critical points with a U ( 1 ) current algebra at c = 1 and radius 2 N whenever N > 4 . We also present an independent computation of this value that arises directly from the staggered boson variables and does not use these additional symmetries. We also present a theoretical estimate of the values of critical coupling constants away from the self-dual symmetry point in these clock models. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

DOE OSTI2025

Energy-momentum tensor in Φ 4 theory at one loop

The energy-momentum tensor form factors are studied in Φ 4 theory to one-loop order with particular focus on the 𝐷-term, a particle property which has attracted a lot of attention in the recent literature. It is shown that the free Klein-Gordon theory value of the 𝐷-term 𝐷 free =−1 is reduced to 𝐷 one-loop =− $\frac{1}{3}$ even if the Φ 4 interaction is infinitesimally small. A companion work in Φ 3 theory confirms this result which may indicate that it is independent of the type of interaction as long as the scalar theory is renormalizable. Dispersion relations are studied. Various definitions of mean square radii including the mechanical radius are investigated. The findings contribute to a better understanding of the energy momentum tensor properties of particles and their interpretation.

form factors↗

DOE OSTI2024

Bulk viscosity of the rigid rotor one-component plasma

Bulk viscosity of a plasma consisting of strongly coupled diatomic ions is computed using molecular dynamics simulations. The simulations are based on the rigid rotor one-component plasma, which is introduced as a model system that adds two degrees of molecular rotation to the traditional one-component plasma. It is characterized by two parameters: the Coulomb coupling parameter, Γ, and the bond length parameter, Ω. Results show that the long-range nature of the Coulomb potential can lead to long rotational relaxation times, which in turn yield large values for bulk viscosity. Here, the bulk-to-shear viscosity ratio is found to span from small to large values depending on the values of Γ and Ω. Although bulk viscosity is often neglected in plasma modeling, these results motivate that it can be large in molecular plasmas with rotational degrees of freedom.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Intrinsic bulk viscosity of the one-component plasma

The intrinsic bulk viscosity of the one-component plasma (OCP) is computed and analyzed using equilibrium molecular dynamics simulations and the Green-Kubo formalism. It is found that bulk viscosity exhibits a maximum at Γ ≈ 1, corresponding to the condition that the average kinetic energy of particles equals the potential energy at the average interparticle spacing. The weakly coupled and strongly coupled limits are analyzed and used to construct a model that captures the full range of coupling strengths simulated: Γ ≈ 10 –2 –10 2 . Simulations are also run of the Yukawa one-component plasma (YOCP) in order to understand the impact of electron screening. It is found that electron screening leads to a smaller bulk viscosity due to a reduction in the excess heat capacity of the system. Bulk viscosity is shown to be at least an order of magnitude smaller than shear viscosity in both the OCP and YOCP. The generalized frequency-dependent bulk viscosity coefficient is also analyzed. This is found to exhibit a peak near twice the plasma frequency in strongly coupled conditions, which is associated with the oscillatory decay observed in the bulk viscosity autocorrelation function. As a result, the generalized shear and bulk viscosity coefficients are found to have a similar magnitude for ω ≳ 2⁢ω p at strongly coupled conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Optical conductivity study of mixed-valent quasi-one-dimensional CeIr 3 ⁢B 2

Here, we present a combined theoretical and experimental study on the optical conductivity of CeIr 3 ⁢B 2 , where quasi-one-dimensional Ce chains form along the 𝑐 axis of the monoclinic crystal. Significant hybridization-induced features are observed along the Ce chains by broadband infrared spectroscopy, demonstrating mixed-valent behavior over a wide range of temperatures (6–300 K) and energies (up to 0.8 eV). The ferromagnetic transition at 41 K had no noticeable influence on the temperature evolution of the optical conductivity. A comparison with density functional theory plus dynamic mean-field theory calculations demonstrates the quasi-one-dimensional nature of CeIr 3 ⁢B 2 and the local character of the interactions responsible for the electronic renormalization. Furthermore, we demonstrate how the spectroscopic signatures of this mixed-valent compound are captured by theory, providing a clear distinction from the response expected in the integer-valent Kondo regime.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Structure of high-lying excited states in 47 Ca with ℓ ≥ 3 populated in fast-beam 𝛾-ray-tagged one-neutron pickup reactions

Located just one neutron removed from doubly magic, stable 48 Ca, the adjacent isotope 47 Ca has been studied extensively with neutron-removing transfer reactions and interpreted within a shell-model picture. Neutron-adding transfer reactions onto the stable 46 Ca, however, have not been performed in nearly 60 years and never with the aid of high-resolution 𝛾-ray spectroscopy. Here, we report on the 12 C⁡( 46 , Ca 47 Ca+𝛾)⁢𝑋 one-neutron pickup reaction from 12 C onto 46 Ca at more than 50 MeV/nucleon, a regime of orbital angular momentum mismatch that selectively populates 47 Ca final states based on ℓ ≥ 3 neutron configurations. Newly observed excited states and 𝛾-ray transitions are discussed in comparison to 𝑓⁡𝑝 shell-model calculations in a variety of configuration spaces. Furthermore, it is shown that the nature of the observed spectrum of final states can be well interpreted, albeit with a significant fragmentation of the 𝜈⁢0⁢𝑓 5/2 strength observed in the measurement that is not borne out in the structure calculations.

39 ≤ A ≤ 58↗