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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Modification of the Jet Energy-Energy Correlator in Cold Nuclear Matter

We compute medium corrections to the energy-energy correlator (EEC) for jets in electron-nucleus collisions at leading order in the QCD coupling and the interaction of the jet with the medium. We derive an analytical expression for the modification of the EEC as a function of the opening angle and show that the modification is strongest at large angles within the jet cone. We obtain explicit results for the dependence of the modification on the jet energy, the scattering power of cold nuclear matter, and the path length within the medium. We extend our calculations to gluon jets in proton-nucleus collisions and compare our results with recent preliminary data for proton-lead collisions at the LHC. Here, we also discuss the role of comovers on the EEC in p + Pb collisions.

Hard scattering↗
DOE OSTI2022

Entropic order parameters in weakly coupled gauge theories

The entropic order parameters measure in a universal geometric way the statistics of non-local operators responsible for generalized symmetries. In this article, we compute entropic order parameters in weakly coupled gauge theories. To perform this computation, the natural route of evaluating expectation values of physical (smeared) non-local operators is prevented by known difficulties in constructing suitable smeared Wilson loops. We circumvent this problem by studying the smeared non-local class operators in the enlarged non-gauge invariant Hilbert space. This provides a generic approach for smeared operators in gauge theories and explicit formulas at weak coupling. In this approach, the Wilson and ’t Hooft loops are labeled by the full weight and co-weight lattices respectively. We study generic Lie groups and discuss couplings with matter fields. Smeared magnetic operators, as opposed to the usual infinitely thin ones, have expectation values that approach one at weak coupling. The corresponding entropic order parameter saturates to its maximum topological value, except for an exponentially small correction, which we compute. On the other hand, smeared ’t Hooft loops and their entropic disorder parameter are exponentially small. We verify that both behaviors match the certainty relation for the relative entropies. In particular, we find upper and lower bounds (that differ by a factor of 2) for the exact coefficient of the linear perimeter law for thin loops at weak coupling. This coefficient is unphysical/non-universal for line operators. We end with some comments regarding the RG flows of entropic parameters through perturbative beta functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Quantum/AI Topology-Aware Latency-Adaptive HPC Workflow Scheduling Optimization

The growing demand for more powerful high-performance computing (HPC) systems has led to a steady rise in energy consumption by supercomputing worldwide. This study is focused on comparing our Application-Topology Mapper (ATMapper) to the popular Simple Linux Utility for Resource Management (SLURM) for the purpose of exploring methods that can further optimize job-scheduling within HPC systems. ATMapper is an Artificial-Intelligence based approach to job-scheduling that is currently being enhanced with quantum annealing (QA) to generate optimal schedules faster. We are applying QA to speedup our ATMapper process to achieve higher computing efficiency, thereby reducing HPC energy consumption. Here, we examine how four job-scheduling approaches perform in processor node assignment when using an example network architecture of 4 interconnected nodes. Using a specialized script, we are assessing the schedule of a computation flow with 11 interdependent tasks. The data movements among nodes were tracked to count for the number of interactions (network hops) between nodes needed to complete the tasks. The total number of hops and the job completion time were then used to quantify the efficiency of the different mapping approaches. In addition to SLURM, we also compare our ATMapper to the QA-enabled LBNL TIGER and the D-Wave Distributed Computing processor assignment approaches. The preliminary results showed that our topology-aware, latency-adaptive ATMapper is significantly more efficient when compared to the other scheduling approaches due to its load-imbalance network allocation. The scheduler displayed a computing efficiency of 53% by performing significantly fewer network hops than its alternatives. By reducing the number of hops, ATMapper was able to perform all 11 tasks by using only 3 nodes out of given 4. This research indicates the potential to use QA/AI for HPC job-scheduling. Later, we will test a SLURM simulator program to draw further comparisons on the effectiveness of ATMapper's scheduling approach. The results of this comparison will serve as a baseline for later improving SLURM's performance using a QA-enhanced ATMapper approach.

Caraveo, Braulio [University of Huston - Clear Lak↗
DOE OSTI2025

Calculation of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations for Ar + –Cl − , Br − , I −

In this computational study, we self-consistently calculate the rate constants of mutual neutralization reactions by incorporating the electron transfer probability, using Landau–Zener state transition theory with inputs derived from ab initio quantum chemistry calculations, into classical trajectory simulations. Electronic structure calculations are done using correlation consistent basis sets with multi-reference configuration interaction to map all the molecular electronic states below the ion-dissociation limit as a function of the distance between the reacting species. Our electronic structure calculations have been significantly improved from our previous work through improved selection of molecular electronic configurations maintaining a fine grid of 1a 0 over a wide range of bond lengths and accurate treatment of spin–orbit couplings. Non-adiabatic coupling matrix elements are calculated with the three-point central difference method near each avoided crossing to estimate the exact crossing point R x and coupling parameter H if , which are inputs to the multi-channel Landau–Zener theory to calculate the electron transition probability. Our approach is applied to estimate the mutual neutralization rate constants for the following ion pairs: Ar + –Cl − , Ar + –Br − , Ar + –I − at ∼133 Pa. Furthermore, our predictions are compared against the experimental data reported. It is seen that the improvement in the electronic structure calculation results in excellent agreement between the simulation results and the available experimental data to within a factor of ∼2 or ∼±50%.

Complete-active space self-consistent field↗
DOE OSTI2026

Quantum-classical embedding via ghost Gutzwiller approximation for enhanced simulations of correlated electron systems

Simulating correlated materials on present-day quantum hardware remains challenging due to limited quantum resources. Quantum embedding methods offer a promising route by reducing computational complexity through the mapping of bulk systems onto effective impurity models, allowing more feasible simulations on pre- and early-fault-tolerant quantum devices. Here, this work develops a quantum-classical embedding framework based on the ghost Gutzwiller approximation to enable quantum-enhanced simulations of ground-state properties and spectral functions of correlated electron systems. Circuit complexity is analyzed using an adaptive variational quantum algorithm on a statevector simulator, applied to the infinite-dimensional Hubbard model with increasing ghost mode numbers from 3 to 5, resulting in circuit depths growing from 16 to 104. Noise effects are examined using a realistic error model, revealing significant impact on the spectral weight of the Hubbard bands. To mitigate these effects, the Iceberg quantum error detection code is employed, achieving up to 40% error reduction in simulations. Finally, the accuracy of the density matrix estimation and the derived spectral function is benchmarked on IBM and Quantinuum quantum hardware, featuring distinct qubit-connectivity and employing multiple levels of error mitigation techniques.

Chen, I-Chi [Ames Laboratory (AMES), Ames, IA (Uni↗
DOE OSTI2020

XXVIIth International Conference on Supersymmetry and Unification of Fundamental Interactions (SUSY 2019) (Final Report)

Supersymmetry (SUSY) is one of most elegant extensions of the Standard Model (SM) and explains the puzzles of the SM by providing a candidate to explain the dark matter content of the universe, allowing scientists to understand the origin of the electroweak scale requiring the top mass to be around 170 GeV and leading to the unification of forces at a grand unified scale. Further the minimal supersymmetric standard model (MSSM) predicts the Higgs boson mass to be less than 135 GeV. The discovery of the Higgs Boson with mass around 125 GeV at the LHC has provided a major support to SUSY ideas. Searches for SUSY are ongoing at the Large Hadron Collider (LHC). Direct and indirect dark matter experiments are searching for a particle dark matter candidate which arises most naturally in SUSY models. Proton decay predicted by SUSY grand unified theories is being searched for at deep underground experiments. In addition, recent advances in neutrino and dark matter physics, observational astrophysics, precision cosmology and the promising new window into the cosmos opened by the direct detection of gravitational waves, have brought new ideas on the potential connections between new fundamental particles and our understanding of their impact on the early universe and its evolution. At present, the major questions include: Is SUSY still the best candidate for models beyond the SM? Do we have any well motivated alternative to SUSY? Have we exhausted all possibilities to search for new physics at high and low energy scales? XXVIIth International Conference on Supersymmetry and Unification of Fundamental Interactions (SUSY 2019), hosted by Texas A&M University – Corpus Christi during May 20-24, 2019, provided a unique venue to discus and understand the status of SUSY, connection between particle physics and cosmology, supersymmetry and its alternative, Higgs sector, neutrino sector, flavor sector, dark matter, electroweak phase transition, astroparticle physics, gravitational waves and string theory. Discussion of results from the LHC, recent neutrino experiments and observations, direct and indirect dark matter detection experiments, detection of gravitational waves, data from particle colliders, as well as measurements of the CMB and Large Scale Structure were an integral part of SUSY 2019. To ensure the younger participants will benefit from the conference the most, the conference was preceded by the 4 day long pre-SUSY summer school for graduate students and postdocs. The invited speakers were leading scientists in the fields of SUSY interest. The school took place on Texas A&M University – Corpus Christi campus during the week prior the SUSY 2019 conference (May 15 – 18, 2019). Since its inception in 1993, SUSY has become one of the most important and widely attended international meetings in high energy physics, devoted to new ideas in fundamental particle physics. SUSY 2019 brought together approximately 250 scientists, theorists, phenomenologists, experimentalists and cosmologists, (including over 60 graduate students and 70 postdocs) representing 22 nations: Australia, Belgium, Canada, Chile, China, Colombia, France, Germany, India, Italy, Japan, Mexico, Peru, Portugal, Romania, South Korea, Spain, Sweden, Switzerland, Taiwan, United Kingdom and United States. SUSY 2019 provided a stimulating venue for the exchange of scientific ideas among experts in dark matter, neutrino physics, particle physics, astrophysics and cosmology. The following scientific topics were delivered during SUSY 2019 in form of 44 plenary talks and over 200 parallel talks: Unification of Forces; Electroweak, Top and Higgs Physics; Precision Calculations and MC tools; BSM in Flavor Physics; Neutrino Masses: Models and Phenomenology; Cosmology and Gravitational Waves; Dark Matter, Astroparticle Physics; Formal Field Theory and Strings; Alternatives to Supersymmetry; Quantum Information: Machine Learning/Big Data. 28 talks were given during the pre-SUSY program related to the following topics: Neutrino Physics; Big Data; Collider Physics & SUSY; String Phenomenology; Cosmology; Dark Matter; SUSY Models and Phenomenology

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Mechanistic Studies of an Iron-Catalyzed Intermolecular C–H Amination Reaction under Catalytic Conditions and Having a Large KIE

The conversion of C–H bonds into amines by nitrene insertion is an attractive transformation since it is both atom- and step-economical, and provides a direct route to functionalizing hydrocarbons. Using an iron catalyst [{( tBu pyrr) 2 pyr}Fe(OEt 2 )] (1-OEt 2 ) (( tBu pyrr) 2 pyr 2– = 3,5- t Bu 2 -bis(pyrrolyl)pyridine), we recently demonstrated the catalytic conversion of weak C–H bonds into secondary amines using aryl azides as the nitrene source [Zars, E.; Angew. Chem., Int. Ed. 2023, 62, e202311749]. Here, we describe detailed mechanistic studies of this intermolecular C–H amination reaction under catalytic conditions. We find by Variable Time Normalization Analysis (VTNA) that the conversion of xanthene (2-H 2 ) and 2,4,6-trimethyl-phenyl azide ( Me 3) catalyzed by 1-OEt 2 is an overall 3/2 order process, being 1 st order in 2-H 2 and half order in Me 3. A kinetic isotope effect study (KIE) using 2-d 2 results in a significant decrease in the rate (KIE = 61(15)), which clearly implicates the C–H insertion step as rate-determining. Furthermore, treatment of 1-OEt 2 with one equivalent of N 3 -2,6- i Pr 2 –C 6 H 3 yields the mixed-valence C–N coupled product [( tBu pyrr) 2 pyrFe-N═C(2,6 i Pr 2 –Ph)═N-(2,6 i Pr 2 –Ph))Fe tBu pyrrpyr(2-H-pyrr)] (5 iPr ). Quantum chemical calculations confirm the electronic structure of the mixed-valence dimer in 5 iPr and rationalize the Hammett correlation by a delicate balance in the dinuclearization of the catalytically active monomers. Calculations further indicate significant tunneling for the pivotal H atom abstraction by the iron-imidyl complex. Combining all these results allows us to propose a mechanism consisting of imido formation in equilibrium with a radical-coupled diiron system, followed by stepwise C–H insertion via a linear H atom abstraction transition state and subsequent radical rebound.

azides↗
DOE OSTI2021

Universal Monte Carlo Event Generator

With the Jefferson Lab 12 GeV physics program underway and plans for the future Electron-Ion Collider (EIC), the nuclear physics community is entering a new era of exploration of QCD phenomena involving extensive data taking and event-level processing. This brings with it the potential for unprecedented access to multidimensional particle momentum distributions (PMDs) that can be connected to various theoretical frameworks by unfolding the emergent quantum mechanical properties of QCD using the PMDs. In practice, the PMDs are rendered as discretized histograms (typically one- or two-dimensional projections), and detector effects must be taken into account to unfold the pure detector effect-free PMDs that can be connected with theory. One of the challenges in this new era is obtaining faithful reconstructions of the multidimensional PMDs that preserve all of the inherent particle correlations. In this LDRD project we developed a novel approach using machine learning (ML) that solves this challenge, by avoiding entirely the need to use histograms as the main numerical technique to obtain the detector effect-free PMDs. The new approach is, moreover, scalable to higher dimensional PMDs. The central idea involves training neural networks (NNs) to generate synthetic event-level data (momenta 4-vectors of final state particles) to preserve all correlations among the particles. This is achieved by converting the trial synthetic vertex-level events to detector-level events using detector simulators. The NNs are then tuned using a specialized distance metric between the synthetic detector events and the real detector events.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Colossal Terahertz Emission with Ultrafast Tunability Based on Van der Waals Ferroelectric NbOI 2

Abstract Terahertz (THz) technology is critical for quantum material physics, biomedical imaging, ultrafast electronics, and next‐generation wireless communications. However, standing in the way of widespread applications is the scarcity of efficient ultrafast THz sources with on‐demand fast modulation and easy on‐chip integration capability. Here the discovery of colossal THz emission is reported from a van der Waals (vdW) ferroelectric semiconductor NbOI 2 . Using THz emission spectroscopy, a THz generation efficiency an order of magnitude higher than that of ZnTe, a standard nonlinear crystal for ultrafast THz generation is observed. The underlying generation mechanisms associated are further uncovered with its large ferroelectric polarization by studying the THz emission dependence on excitation wavelength, incident polarization, and fluence. Moreover, the ultrafast coherent amplification and annihilation of the THz emission and associated coherent phonon oscillations by employing a double‐pump scheme are demonstrated. These findings combined with first‐principles calculations, inform a new understanding of the THz light–matter interaction in emergent vdW ferroelectrics and pave the way to develop high‐performance THz devices on them for quantum materials sensing and ultrafast electronics.

Subedi, Sujan [Department of Materials Science and↗
DOE OSTI2025

Axion Mass Prediction from Adaptive Mesh Refinement Cosmological Lattice Simulations

The quantum chromodynamics (QCD) axion arises as the pseudo-Goldstone mode of a spontaneously broken Abelian Peccei-Quinn (PQ) symmetry. If the scale of PQ symmetry breaking occurs below the inflationary reheat temperature and the domain wall number is unity, then there is a unique axion mass that gives the observed dark matter (DM) abundance. Computing this mass has been the subject of intensive numerical simulations for decades since the mass prediction informs laboratory experiments. Axion strings develop below the PQ symmetry-breaking temperature, and as the string network evolves, it emits axions that go on to become the DM. A key ingredient in the axion mass prediction is the spectral index of axion radiation emitted by the axion strings. We compute this index in this Letter using the most precise and accurate large-scale simulations to date of the axion-string network leveraging adaptive mesh refinement to achieve the precision that would, otherwise, require a static lattice with 262,144 3 lattice sites. We find a scale-invariant axion radiation spectrum to within 1% precision and find no evidence that the spectral index of radiation evolves with time. Accounting for axion production from strings prior to the QCD phase transition leads us to predict that the axion mass should be approximately 𝑚 𝑎 ∈ (45, 65) μ ⁢eV. However, we provide preliminary evidence that axions are produced in greater quantities from the string-domain-wall network collapse during the QCD phase transition, potentially increasing the mass prediction to as much as 300 μ ⁢eV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Entropy is an important design principle in the photosystem II supercomplex

Photosystem II (PSII) can achieve near-unity quantum efficiency of light harvesting in ideal conditions and can dissipate excess light energy as heat to prevent the formation of reactive oxygen species (ROS) under light stress. Understanding how this pigment–protein complex accomplishes these opposing goals is a topic of great interest that has so far been explored primarily through the lens of the system energetics. Despite PSII’s known flat energy landscape, a thorough consideration of the entropic effects on energy transfer in PSII is lacking. In this work, we aim to discern the free energetic design principles underlying the PSII energy transfer network. To accomplish this goal, we employ a structure-based rate matrix and compute the free energy terms in time following a specific initial excitation to discern how entropy and enthalpy drive ensemble system dynamics. We find that the interplay between the entropy and enthalpy components differ among each protein subunit, which allows each subunit to fulfill a unique role in the energy transfer network. This individuality ensures that PSII can accomplish efficient energy trapping in the reaction center (RC), effective nonphotochemical quenching (NPQ) in the periphery, and robust energy trapping in the other-monomer RC if the same-monomer RC is closed. We also show that entropy, in particular, is a dynamically tunable feature of the PSII free energy landscape accomplished through regulation of LHCII binding. These findings help rationalize natural photosynthesis and provide design principles for more efficient solar energy harvesting technologies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

A scalable superconducting nanowire memory array with row–column addressing

Scalable superconducting memory is required for the development of low-energy superconducting computers and fault-tolerant quantum computers. Conventional superconducting logic-based memory cells possess a large footprint that limits scaling; nanowire-based superconducting memory cells, although more compact, have high error rates, which hinders integration into large arrays. Here we report a 4 × 4 superconducting nanowire memory array that is designed for scalable row–column operations and has a functional density of 2.6 Mbit cm −2 . Each memory cell is based on a nanowire loop consisting of two temperature-dependent superconducting switches and a variable kinetic inductor. The arrays operate at 1.3 K, where we implement and characterize multiflux quanta state storage and destructive read-out. By optimizing the write- and read-pulse sequences, we minimize bit errors and maximize operating margins. We achieve a minimum bit error rate of 10 −5 . Here, we also use circuit-level simulations to understand the memory cell’s dynamics, performance limits and stability under varying pulse amplitudes.

Electrical and electronic engineering↗
DOE OSTI2026

Magneto-optical study of Nb thin films for superconducting qubits

Abstract Among the recognized sources of decoherence in superconducting qubits, the spatial inhomogeneity of the superconducting state and the possible presence of magnetic-flux vortices remain comparatively underexplored. Niobium is commonly used as a structural material in transmon qubits that host Josephson junctions, and excess dissipation anywhere in the transmon can become a bottleneck that limits overall quantum performance. The metal/substrate interfacial layer may simultaneously host pair-breaking loss channels (e.g. two-level systems) and control thermal transport, thereby affecting dissipation and temperature stability. Here, we use quantitative magneto-optical imaging of the magnetic-flux distribution to characterize the homogeneity of the superconducting state and the critical current density, j c , in niobium films fabricated under different sputtering conditions. The imaging reveals distinct flux-penetration regimes, ranging from a nearly ideal Bean critical state to strongly nonuniform thermo-magnetic dendritic avalanches. By fitting the measured magnetic-induction profiles, we extract j c and try to correlate it with film physical properties and with measured qubit internal quality factors. Our results indicate that the Nb/Si interlayer can be a significant contributor to decoherence and should be considered an important factor that must be optimized.

Datta, Amlan [Ames National Laboratory; Iowa State↗
DOE OSTI2021

A multi-dimensional Child–Langmuir law for any diode geometry

While prior theoretical studies of multi-dimensional space-charge limited current (SCLC) assumed emission from a small patch on infinite electrodes, none have considered emission from an entire finite electrode. In this paper, we apply variational calculus (VC) and conformal mapping, which have previously been used to derive analytic solutions for SCLC density (SCLCD) for nonplanar one-dimensional geometries, to obtain mathematical relationships for any multi-dimensional macroscopic diode with finite cathode and anode. We first derive a universal mathematical relationship between space-charge limited potential and vacuum potential for any diode and apply this technique to determine SCLCD for an eccentric spherical diode. We then apply VC and the Schwartz–Christoffel transformation to derive an exact equation for SCLCD in a general two-dimensional planar geometry with emission from a finite emitter. Particle-in-cell simulations using VSim agreed within 4%–13% for a range of ratios of emitter width to gap distance using the thinnest electrodes practical for the memory constraints of our hardware, with the difference partially attributed to the theory's assumption of infinitesimally thin electrodes. After generalizing this approach to determine SCLCD for any orthogonal diode as a function of only the vacuum capacitance and vacuum potential, we derive an analytical formulation of the three-dimensional Child–Langmuir law for finite parallel rectangular and disk geometries. These results demonstrate the utility for calculating SCLCD for any diode geometry using vacuum capacitance and vacuum potential, which are readily obtainable for many diode geometries, to guide experiment and simulation development.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Convergent Concordant Mode Approach for Molecular Vibrations: CMA-2

The concordant mode approach (CMA) is a promising new scheme for dramatically increasing the system size and level of theory achievable in quantum chemical computations of molecular vibrational frequencies. Here, we achieve advances in the CMA hierarchy by computations targeting CCSD(T)/cc-pVTZ (coupled cluster singles and doubles with perturbative triples using a correlation-consistent polarized-valence triple-ζ basis set) benchmarks within the G2 molecular test set, executing a statistical analysis for 1501 frequencies from 111 compounds and then separately solving the refractory case of pyridine. First, MP2/cc-pVTZ (second-order Møller–Plesset perturbation theory with the same basis set) proves to be an excellent and preferred choice for generating the underlying (Level B) normal modes of the CMA scheme. Utilizing this Level B within the CMA-0A method reproduces the 1501 benchmark frequencies with a mean absolute error (MAE) of only 0.11 cm –1 and an attendant standard deviation of 0.49 cm –1 . Second, a convergent CMA-2 method is constituted that allows efficient computation of higher level (Level A) frequencies to any reasonable accuracy threshold by using only Hartree–Fock (HF) and MP2 or density functional theory (DFT) data to generate ξ parameters, which select the sparse off-diagonal force field elements for explicit evaluation at Level A. When Level B = MP2/cc-pVTZ, a cutoff of ξ = 0.02 provides an average maximum absolute error per molecule of only 0.17 cm –1 by incurring merely a 33% increase in average cost over CMA-0A. This CMA-2 method also eradicates the 4 problematic CMA-0A outliers of pyridine with even less effort (ξ = 0.04, 22% increase). Finally, the newly developed CMA procedures are shown to be highly successful when applied to 1-(1H-pyrrol-3-yl)ethanol, a new test molecule with diverse types of vibration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Observation of Topological Chirality Switching Induced Freezing of a Skyrmion Crystal

Magnetic skyrmions are topologically protected quasi-particles with a well-defined chirality. Control over their chirality is proposed as an additional feature for encoding data bits or as qubits in quantum computing due to their high efficiency and stability against achiral magnetic textures. Here it is shown that an in-plane magnetic field can be utilized to reshape the energy barriers between different skyrmionic bubbles (e.g., Bloch type, type-II) enabling spontaneous chirality fluctuations with a frequency that increases with the strength of the in-plane field. The insulating van der Waals ferromagnet CrBr3 is used as an archetypal system for low damping, reduced energy dissipation and a high number of magnetic phases to capture the chirality dynamics in real time through cryo-Lorentz transmission electron microscopy. It is observed that the interplay between the intrinsic Dzyaloshinskii–Moriya interaction and out-of-plane field biased the chirality dynamics, favoring one handedness over the other. A remarkable consequence of the spontaneous chirality switching mechanism is that it induces a freezing (or crystallization) process in the skyrmion lattice. As the bubbles fluctuate between Bloch and type-II they elongate and shrink parallel to the in-plane field. Subsequently, the overall lattice crystallizes along the in-plane field direction, inducing a phase transition from a disordered liquid state to a hexatic phase where skyrmions are highly ordered resembling that of a solid. The results indicate chirality as an active element in the creation of topologically protected skyrmion crystals unveiling pathways toward chiral spintronic device platforms with tunable embedded configuration.

2D Phase Transition↗
DOE OSTI2026

Bond Dissociation Energy, Ionization Energy, and Electronic Structure of Thorium Dimer

Diatomic thorium, Th 2 , has been investigated using a laser ablation, supersonic expansion source to produce the molecule and resonant two-photon ionization spectroscopy to measure its bond dissociation energy (BDE) and ionization energy (IE). The molecule has a high density of states in the vicinity of its bond dissociation energy, leading to rapid predissociation as soon as this energy is exceeded. The BDE is identified from this predissociation threshold as D 0 (Th 2 ) = 2.857(7) eV, where the assigned error limit is provided in parentheses in units of the last quoted digit. Similarly, the one-photon ionization threshold has been measured, providing the ionization energy IE(Th 2 ) = 5.042(4) eV. Together with a thermochemical cycle and the atomic ionization energy, these values provide the BDE of the cation, giving D 0 (Th 2 + ) = 4.122(8) eV. Computations show that Th 2 has three nearly degenerate low-lying electronic states (1 3 Σ u + , 1 1 Σ g + , and 1 3 Δ g ) with bonding dominated by 7s and 6d orbitals, indicating predominantly transition-metal-like behavior. The 1 3 Σ u + state exhibits a triple bond, whereas the 1 1 Σ g + and 1 3 Δ g states possess quadruple-bond character and correspondingly shorter bonds. Although 1 3 Σ u + is predicted to be the lowest state without spin–orbit coupling, the large spin–orbit stabilization of the 1 3 Δ g state makes its Ω = 1 g component the ground state. Furthermore, the calculated dissociation energy (2.840 eV) and ionization energy of Th 2 (5.098 eV) are both in excellent agreement with experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗