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DOE OSTI2024

E(n)-Equivariant cartesian tensor message passing interatomic potential

Machine learning potential (MLP) has been a popular topic in recent years for its capability to replace expensive first-principles calculations in some large systems. Meanwhile, message passing networks have gained significant attention due to their remarkable accuracy, and a wave of message passing networks based on Cartesian coordinates has emerged. However, the information of the node in these models is usually limited to scalars, and vectors. In this work, we propose High-order Tensor message Passing interatomic Potential (HotPP), an E(n) equivariant message passing neural network that extends the node embedding and message to an arbitrary order tensor. By performing some basic equivariant operations, high order tensors can be coupled very simply and thus the model can make direct predictions of high-order tensors such as dipole moments and polarizabilities without any modifications. The tests in several datasets show that HotPP not only achieves high accuracy in predicting target properties, but also successfully performs tasks such as calculating phonon spectra, infrared spectra, and Raman spectra, demonstrating its potential as a tool for future research.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Analyticity and the Unruh effect: a study of local modular flow

The Unruh effect can be formulated as the statement that the Minkowski vacuum in a Rindler wedge has a boost as its modular flow. In recent years, other examples of states with geometrically local modular flow have played important roles in understanding energy and entropy in quantum field theory and quantum gravity. Here I initiate a general study of the settings in which geometric modular flow can arise, showing (i) that any geometric modular flow must be a conformal symmetry of the background spacetime, and (ii) that in a well behaved class of “weakly analytic” states, geometric modular flow must be future-directed. I further argue that if a geometric transformation is conformal but not isometric, then it can only be realized as modular flow in a conformal field theory. Finally, I discuss a few settings in which converse results can be shown — i.e., settings in which a state can be constructed whose modular flow reproduces a given vector field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Quantum-parallel vectorized data encodings and computations on trapped-ion and transmon QPUs

Compact data representations in quantum systems are crucial for the development of quantum algorithms for data analysis. In this study, we present two innovative data encoding techniques, known as QCrank and QBArt, which exhibit significant quantum parallelism via uniformly controlled rotation gates. The QCrank method encodes a series of real-valued data as rotations on data qubits, resulting in increased storage capacity. On the other hand, QBArt directly incorporates a binary representation of the data within the computational basis, requiring fewer quantum measurements and enabling well-established arithmetic operations on binary data. We showcase various applications of the proposed encoding methods for various data types. Notably, we demonstrate quantum algorithms for tasks such as DNA pattern matching, Hamming weight computation, complex value conjugation, and the retrieval of a binary image with 384 pixels, all executed on the Quantinuum trapped-ion QPU. Furthermore, we employ several cloud-accessible QPUs, including those from IBMQ and IonQ, to conduct supplementary benchmarking experiments.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Scalable learning of potentials to predict time-dependent Hartree–Fock dynamics

We propose a framework to learn the time-dependent Hartree–Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Although the entire TDHF Hamiltonian, including the inter-electronic potential, can be computed from first principles, we use this problem as a testbed to develop strategies that can be applied to learn a priori unknown terms that arise in other methods/approaches to quantum dynamics, e.g., emerging problems such as learning exchange–correlation potentials for time-dependent density functional theory. We develop, train, and test three models of the TDHF inter-electronic potential, each parameterized by a four-index tensor of size up to 60 × 60 × 60 × 60. Two of the models preserve Hermitian symmetry, while one model preserves an eight-fold permutation symmetry that implies Hermitian symmetry. Across seven different molecular systems, we find that accounting for the deeper eight-fold symmetry leads to the best-performing model across three metrics: training efficiency, test set predictive power, and direct comparison of true and learned inter-electronic potentials. All three models, when trained on ensembles of field-free trajectories, generate accurate electron dynamics predictions even in a field-on regime that lies outside the training set. To enable our models to scale to large molecular systems, we derive expressions for Jacobian-vector products that enable iterative, matrix-free training.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Fermi Surface Nesting Driving the RKKY Interaction in the Centrosymmetric Skyrmion Magnet Gd 2 PdSi 3

The magnetic skyrmions generated in a centrosymmetric crystal were recently first discovered in Gd 2 PdSi 3 . In light of this, we observe the electronic structure by angle-resolved photoemission spectroscopy (ARPES) and unveil its direct relationship with the magnetism in this compound. The Fermi surface and band dispersions are demonstrated to have a good agreement with the density functional theory (DFT) calculations carried out with careful consideration of the crystal superstructure. Most importantly, we find that the three-dimensional Fermi surface has extended nesting which matches well the q vector of the magnetic order detected by recent scattering measurements. Finally, the consistency we find among ARPES, DFT, and the scattering measurements suggests the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction involving itinerant electrons to be the formation mechanism of skyrmions in Gd 2 PdSi 3 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Type IV-like pili facilitate transformation in naturally competent archaea

Naturally competent organisms are capable of DNA uptake directly from the environment through the process of transformation. Despite the importance of transformation to microbial evolution, DNA uptake remains poorly characterized outside the bacterial domain. Here, we identify the pilus as a necessary component of the transformation machinery in archaea. We describe two naturally competent organisms: Methanococcus maripaludis and Methanoculleus thermophilus. In M. maripaludis, replicative vectors were transferred with an average efficiency of 2.4 x 10 3 transformants μg -1 DNA. In M. thermophilus, integrative vectors were transferred with an average efficiency of 2.7 x 10 3 transformants μg -1 DNA. Additionally, natural transformation of M. thermophilus could be used to introduce chromosomal mutations. To our knowledge, this is the first demonstration of a method to introduce targeted mutations in a member of the order Methanomicrobiales. For both organisms, mutants lacking structural components of the type IV-like pilus filament were defective for DNA uptake, demonstrating the importance of pili for natural transformation. Interestingly, competence could be induced in a non-competent strain of M. maripaludis by expressing pilin genes from a replicative vector. Furthermore, these results expand the known natural competence pili to include examples from the archaeal domain and highlight the importance of pili for DNA uptake in diverse microbial organisms.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Synthesis and characterization of properties of (Tb1/3Mo2/3)2AlC polycrystalline

When molecules, atoms, or ions are grouped in a highly ordered microscopic structure to form a crystal lattice that stretches in all directions, the result is a solid material known as a crystal or crystalline solid. They are arranged in a highly ordered microscopic structure to form a crystal lattice. The smallest group of particles in material that constitutes this repeating pattern is unit cell of the structure. The unit cell is a repeating unit formed by the vectors spanning the points of a lattice.

Bretana, Alex↗

DOE OSTI2025

Ground state energy and magnetization curve of a frustrated magnetic system from real-time evolution on a digital quantum processor

Models of interacting many-body quantum systems that may realize new exotic phases of matter, notably quantum spin liquids, are challenging to study using even state-of-the-art classical methods such as tensor network simulations. Quantum computing provides a promising route for overcoming these difficulties to find ground states, dynamics, and more. In this paper, we argue that recently developed hybrid quantum-classical algorithms based on real-time evolution are promising methods for solving a particularly important model in the search for spin liquids, the antiferromagnetic Heisenberg model on the two-dimensional kagome lattice. We show how to construct efficient quantum circuits to implement time evolution for the model and to evaluate key observables on the quantum computer, and we argue that the method has favorable scaling with increasing system size. We then restrict to a 12-spin star plaquette from the kagome lattice and a related 8-spin system, and we give an empirical demonstration on these small systems that the hybrid algorithms can efficiently find the ground state energy and the magnetization curve. For these demonstrations, we use four levels of approximation: exact state vectors, exact state vectors with statistical noise from sampling, noisy classical emulators, and (for the 8-spin system only) real quantum hardware, specifically the Quantinuum H1-1 processor; for the noisy simulations and hardware demonstration, we also employ error mitigation strategies based on the symmetries of the Hamiltonian. Our results strongly suggest that these hybrid algorithms present a promising direction for studying quantum spin liquids and more generally for resolving important unsolved problems in condensed matter theory and beyond.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Spin-squeezed vector atomic magnetometry

Atomic magnetometers based on Zeeman shift measurement have the potential for high sensitivity and long-term stability. Like other atomic sensors, including atomic clocks and atom interferometers, the atomic magnetometer could, in principle, be augmented with spin squeezing for further sensitivity enhancement. However, existing atomic magnetometers are not compatible with spin squeezing because the atoms can hardly be in a pure quantum state during operation. Moreover, a natural challenge faced by an atomic magnetometer is the arbitrary direction of the magnetic field. In this paper, we propose a cold-atom-based magnetometer with spin squeezing that can measure both the magnitude and the direction of an arbitrary magnetic field. For experimentally accessible parameters, we show that the technique described above could potentially achieve a sensitivity nearly two orders of magnitude higher than that of the best existing magnetometers.

Li, Jinyang [Northwestern U.] (ORCID:0000000194328↗

DOE OSTI2024

Magnetic structure and magnetoelectric properties of the spin-flop phase in LiFePO 4

We investigate the magnetic structure and magnetoelectric(ME) effect in the high-field phase of the antiferromagnet LiFePO 4 above the critical field of 31 T. A neutron diffraction study in pulsed magnetic fields reveals the propagation vector to be q = 0 for the high-field magnetic structure. Pulsed-field electric polarization measurements show that, at the critical field, the low-field off-diagonal ME coupling α ab is partially suppressed, and the diagonal element α bb emerges. These results are consistent with a spin-flop transition where the spin direction changes from primarily being along the easy b axis below the transition to being along a above. The persistence of off-diagonal ME tensor elements above the critical field suggests a lowering of the magnetic point-group symmetry and hence a more complex magnetic structure in the high-field phase. In addition, neutron diffraction measurements in low magnetic fields show no observable field-induced spin canting, which indicates a negligible Dzyaloshinskii-Moriya interaction. The observed spin-flop field supports the Hamiltonian recently deduced from inelastic neutron studies and indicates that the system is less frustrated and with a larger single-ion anisotropy than originally thought. Our results demonstrate the effectiveness of combining pulsed-field neutron diffraction and electric polarization measurements to elucidate the magnetic structures and symmetries at the highest attainable field strengths.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Extending the capillary wave model to include the effect of bending rigidity: X-ray reflectivity and diffuse scattering

The surface roughness of a thin film at a liquid interface exhibits contributions of thermally excited fluctuations. This thermal roughness depends on temperature (𝑇), surface tension (𝛾), and elastic material properties, specifically the bending modulus (𝜅) of the film. A nonzero 𝜅 suppresses the thermal roughness at small length scales compared to an interface with zero 𝜅, as expressed by the power spectral density of the thermal roughness. The description of the x-ray scattering of the standard capillary wave model (CWM), which is valid for zero 𝜅, is extended to include the effect of 𝜅. The extended CWM (eCWM) provides a single analytical form for both the specular x-ray reflectivity (XRR) and the diffuse scattering around the specular reflection, and recovers the expression of the CWM at its zero 𝜅 limit. This theoretical approach enables the use of single-shot grazing incidence x-ray off-specular scattering (GIXOS) measurements for characterizing the structure of thin films on a liquid surface. The eCWM analysis approach decouples the thermal roughness factor from the surface scattering signal, providing direct access to the intrinsic surface-normal structure of the film and its bending modulus. Moreover, the eCWM facilitates the calculation of reflectivity at any desired resolution (pseudo-XRR approach). The transformation into pseudo-XRR provides the benefit of using widely available XRR software to perform GIXOS analysis. The extended range of the vertical scattering vector (𝑄 𝑧 ) available with the GIXOS pseudo-XRR approach allows for a higher spatial resolution than with conventional XRR. Experimental results are presented for various lipid systems, showing strong agreement between conventional specular XRR and pseudo-XRR methods. This agreement validates the proposed approach and highlights its utility for analyzing soft, thin films.

36 MATERIALS SCIENCE↗

DOE OSTI2026

SAM Code Enhancements for Fission Product Tracking of Noble Gases and Metals in MSRs

This report documents fiscal year 2026 enhancements to the System Analysis Module (SAM) for modeling fission product transport in liquid-fueled molten salt reactors (MSRs). The work advances three principal areas: noble gas transport, noble metal deposition, and user interface improvements. The noble gas transport capability integrates drift-flux gas transport, Henry’s law two-film interphase mass transfer with pressure-based nucleation suppression, Knudsen-regime pore diffusion into porous graphite with a conjugate salt-graphite interface constraint, built-in material properties, five Sherwood-number mass transfer correlations including three derived from high-fidelity NekRS simulations, and xenon-135 reactivity feedback through SAM’s point-kinetics model. This work also presents a comprehensive verification test suite, including new analytically verified cases for pressure-dependent onset of interphase gas transfer in a stagnant vertical pipe, a postulated FLiBe-graphite Xe extraction permeator, a gravity riser with a fission-product source, and a descending pipe with gas redissolution driven by hydrostatic pressure. A machine learning framework for bubble rise velocity prediction in molten salt systems is developed and benchmarked on molten-salt and diverse aqueous bubble datasets. The best-performing fine-tuned transfer-learning networks achieve an 82% reduction in RMSE relative to the Clift correlation, and is implemented directly in SAM. The noble metal transport capability is developed, including a liquid-wall deposition model and a gas-surface flotation mechanism that transfers insoluble particles entrained by sparging gas to wetted structures. Verification tests and demonstration cases cover the surface deposition, flotation efflux, and flotation shedding. Finally, a new [SpeciesTransport] input structure replaces positional global vectors with selfcontained, order-independent, named species blocks, simplifies the specification of multiphase species and decay chains, and remains fully compatible with existing SAM input files. Together, these developments improve the physical fidelity, verification basis, and usability of SAM for system-level analyses of fissionproduct behavior in MSRs.

Mui, Travis (ORCID:0000000303736470)↗

DOE OSTI2021

Magnetism in curved geometries

Curvature impacts physical properties across multiple length scales, ranging from the macroscopic scale, where the shape and size vary drastically with the curvature, to the nanoscale at interfaces and inhomogeneities in materials with structural, chemical, electronic, and magnetic short-range order. In quantum materials, where correlations, entanglement, and topology dominate, the curvature opens the path to novel characteristics and phenomena that have recently emerged and could have a dramatic impact on future fundamental and applied studies of materials. Particularly, magnetic systems hosting non-collinear and topological states and 3D magnetic nanostructures strongly benefit from treating curvature as a new design parameter to explore prospective applications in the magnetic field and stress sensing, microrobotics, and information processing and storage. This Perspective gives an overview of recent progress in synthesis, theory, and characterization studies and discusses future directions, challenges, and application potential of the harnessing curvature for 3D nanomagnetism.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Anisotropic phase stiffness in infinite-layer nickelates superconductors

In unconventional superconductors such as cuprates and iron pnictides and chalcogenides, phase stiffness—a measure of the energy cost associated with superconducting phase variations—governs the formation of superconductivity. Here we demonstrate a vector current technique enabling in-situ angle-resolved transport measurements to reveal anisotropic phase stiffness in infinite-layer nickelate superconductors. Pronounced anisotropy of in-plane resistance manifests itself in both normal and superconducting transition states, indicating crystal symmetry breaking. Remarkably, the electric conductivity of Nd 0.8 Sr 0.2 NiO 2 peaks at 125° between the direction of the current and crystal principal axis, but this angle evolves to 160° near zero-resistance temperature. Further measurements reveal that the phase stiffness maximizes along 160°, a direction distinct from the symmetry axis imposed by both electronic nematicity and the crystal lattice. Identical measurements conducted on a prototypical cuprate superconductor yield consistent results. By identifying the contrasting anisotropy between electron fluid and superfluid in both nickelates and cuprates, our findings provide clues for a unified framework for understanding unconventional superconductors.

Xu, Minyi [University of Electronic Science and Te↗

DOE OSTI2020

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

The molecular dipole moment ( μ ) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly—via the ground state electron density—from high-level quantum mechanical calculations, making it an ideal target for machine learning (ML). Here, we choose to represent this quantity with a physically inspired ML model that captures two distinct physical effects: local atomic polarization is captured within the symmetry-adapted Gaussian process regression framework which assigns a (vector) dipole moment to each atom, while the movement of charge across the entire molecule is captured by assigning a partial (scalar) charge to each atom. The resulting “MuML” models are fitted together to reproduce molecular μ computed using high-level coupled-cluster theory and density functional theory (DFT) on the QM7b dataset, achieving more accurate results due to the physics-based combination of these complementary terms. The combined model shows excellent transferability when applied to a showcase dataset of larger and more complex molecules, approaching the accuracy of DFT at a small fraction of the computational cost. We also demonstrate that the uncertainty in the predictions can be estimated reliably using a calibrated committee model. The ultimate performance of the models—and the optimal weighting of their combination—depends, however, on the details of the system at hand, with the scalar model being clearly superior when describing large molecules whose dipole is almost entirely generated by charge separation. These observations point to the importance of simultaneously accounting for the local and non-local effects that contribute to μ ; furthermore, they define a challenging task to benchmark future models, particularly those aimed at the description of condensed phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Spinning no-scale $${\mathcal {F}}$$-SU(5) in the right direction

Abstract The Fermi National Accelerator Laboratory (FNAL) recently announced confirmation of the Brookhaven National Lab (BNL) measurements of the $$g-2$$ g - 2 of the muon that uncovered a discrepancy with the theoretically calculated Standard Model value. We suggest an explanation for the combined BNL+FNAL 4.2 $$\sigma $$ σ deviation within the supersymmetric grand unification theory (GUT) model No-Scale $${\mathcal {F}}$$ F - $$SU(5)$$ S U ( 5 ) supplemented with a string derived TeV-scale extra $$10+\overline{10}$$ 10 + 10 ¯ vector-like multiplet and charged vector-like singlet $$(XE,XE^c)$$ ( X E , X E c ) , dubbed flippons. We introduced these vector-like particles into No-Scale Flipped SU (5) many years ago, and as a result, the renormalization group equation (RGE) running was immediately shaped to produce a distinctive and rather beneficial two-stage gauge coupling unification process to avoid the Landau pole and lift unification to the string scale, in addition to contributing through 1-loop to the light Higgs boson mass. The flippons have long stood ready to tackle another challenge, and now do so yet again, where the charged vector-like “lepton”/singlet couples with the muon, the supersymmetric down-type Higgs $$H_d$$ H d , and a singlet S , using a chirality flip to easily accommodate the muonic $$g-2$$ g - 2 discrepancy in No-Scale $${\mathcal {F}}$$ F - $$SU(5)$$ S U ( 5 ) . Considering the phenomenological success of this string derived model over the prior 11 years that remains accommodative of all presently available LHC limits plus all other experimental constraints, including no fine-tuning, and the fact that for the first time a Starobinsky-like inflationary model consistent with all cosmological data was derived from superstring theory in No-Scale Flipped SU (5), we believe it is imperative to reconcile the BNL+FNAL developments within the model space.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Cross-beam energy transfer in direct-drive ICF. I. Nonlinear and kinetic effects

Results are presented from a series of simulations examining the susceptibility of the cross-beam energy transfer (CBET) instability to nonlinear processes in the context of direct-drive inertial confinement fusion experiments on the OMEGA laser facility. These form the basis for the second paper of this series [A. G. Seaton, L. Yin, R. Follett, B. J. Albright, and A. Le, “Cross-beam energy transfer in direct-drive ICF. II. Theory and simulation of mitigation through increased laser bandwidth,” Phys. Plasmas 29, 042707 (2022)], where we examine the efficacy of increases in laser bandwidth at suppressing CBET. We choose laser and plasma conditions for the simulations that are favorable to CBET and promote nonlinearity. Through a comparison of outputs from the particle-in-cell code vector particle in cell (VPIC) and the linearized fluid code laser-plasma simulation environment (LPSE), a series of nonlinear effects have been identified in the kinetic simulations that include particle trapping, the two-ion wave decay, and ion-acoustic wave self-focusing. These effects produce time-dependent energy transfer, in contrast to the linearized fluid simulations in which a steady state is reached after an initial transient. Ion trapping is shown to allow for increased energy transfer relative to fluid simulations, with the remaining nonlinear processes acting to reduce the energy transfer. Nonlinear dynamics is contrasted for low- and high-intensity beams as well as between speckled and planar beams. For the parameters under consideration, beam profile has a significant effect on nonlinear dynamics, though the greatest sensitivity is to beam intensity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Mechanisms and dynamics of the NH + 2 + H + and NH + + H + + H fragmentation channels upon single-photon double ionization of NH 3

We present state-selective measurements on the NH$_2^{+}$ + H$^{+}$ and NH$^{+}$ + H$^{+}$ + H dissociation channels following single-photon double ionization at 61.5 eV of neutral NH$_{3}$, where the two photoelectrons and two cations are measured in coincidence using 3-D momentum imaging. Three dication electronic states are identified to contribute to the NH$_2^{+}$ + H$^{+}$ dissociation channel, where the excitation in one of the three states undergoes intersystem crossing prior to dissociation, producing a cold NH$_2^+$ fragment. In contrast, the other two states directly dissociate, producing a ro-vibrationally excited NH$_2^+$ fragment with roughly 1 eV of internal energy. The NH$^{+}$ + H$^{+}$ + H channel is fed by direct dissociation from three intermediate dication states, one of which is shared with the NH$_2^{+}$ + H$^{+}$ channel. We find evidence of autoionization contributing to each of the double ionization channels. Finally, the distributions of the relative emission angle between the two photoelectrons, as well as the relative angle between the recoil axis of the molecular breakup and the polarization vector of the ionizing field, are also presented to provide insight on the ionization mechanisms for the different dication states.

74 ATOMIC AND MOLECULAR PHYSICS↗