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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br

Abstract We introduce the Vector-QM24 (VQM24) dataset comprehensively covering all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (p-block) atoms: C, N, O, F, Si, P, S, Cl, Br. All valid stoichiometries, Lewis-rule-consistent graphs, and stable conformers (identified via GFN2-xTB) were enumerated combinatorially, yielding 577k conformational isomers spanning 258k constitutional isomers and 5,599 unique stoichiometries. DFT (ωB97X-D3/cc-pVDZ) optimizations were performed for all, and diffusion quantum Monte Carlo (DMC@PBE0(ccECP/cc-pVQZ)) energies are provided for 10,793 lowest-energy conformers with up to 4 heavy atoms. VQM24 includes structures, vibrational modes, rotational constants, thermodynamic properties (Gibbs free energies, enthalpies, ZPVEs, entropies, heat capacities), and electronic properties such as atomization, electron interaction, exchange-correlation, dispersion energies, multipole moments (dipole to hexadecapole), alchemical potentials, Mulliken charges, and wavefunctions. Machine learning models of atomization energies on this dataset reveal significantly higher complexity than QM9, with none achieving chemical accuracy. VQM24 offers a rigorous, high-fidelity benchmark for evaluating quantum machine learning models.

Science & Technology - Other Topics↗
DOE OSTI2026

Superdiffusion resilience in Heisenberg chains with two-dimensional interactions on a quantum processor

Superdiffusive spin transport in the one-dimensional (1D) Heisenberg model is a key theoretical discovery in nonequilibrium quantum many-body physics. Although extensively studied in 1D systems, the breakdown and sustenance of superdiffusion in two-dimensional (2D) lattices with integrability-breaking terms, as found in real materials, remains an open question. To address this, we develop a toy model that extends the 1D Heisenberg model with a representative set of 2D interaction types and tunable strengths. Our model exhibits varying degrees of superdiffusion breakdown depending on the interaction type, spanning ballistic to diffusive regimes. We establish and justify a hierarchy of 2D interactions based on their resilience against superdiffusion breakdown: Heisenberg >𝑋⁢𝑋 > Ising. This precise control over the superdiffusive behavior also enables rigorous benchmarking of quantum hardware, and our simulations on IBM's Heron devices confirm the hardware's ability to accurately capture these many-body nonequilibrium phenomena. Overall, our results are relevant not only to simulating superdiffusion in real materials, such as the 1D Heisenberg compound KCuF3, which contains modest nonintegrable 2D terms, but also to extending superdiffusive behavior to larger 2D qubit lattices and other 2D materials.

Alagarsamy Manikandan, Keerthi Kumaran [ORNL]↗
DOE OSTI2024

Accessing bands with extended quantum metric in kagome Cs 2 Ni 3 S 4 through soft chemical processing

Flat bands that do not merely arise from weak interactions can produce exotic physical properties, such as superconductivity or correlated many-body effects. The quantum metric can differentiate whether flat bands will result in correlated physics or are merely dangling bonds. A potential avenue for achieving correlated flat bands involves leveraging geometrical constraints within specific lattice structures, such as the kagome lattice; however, materials are often more complex. In these cases, quantum geometry becomes a powerful indicator of the nature of bands with small dispersions. We present a simple, soft-chemical processing route to access a flat band with an extended quantum metric below the Fermi level. By oxidizing Ni-kagome material Cs 2 Ni 3 S 4 to CsNi 3 S 4 , we see a two orders of magnitude drop in the room temperature resistance. However, CsNi 3 S 4 is still insulating, with no evidence of a phase transition. Using experimental data, density functional theory calculations, and symmetry analysis, our results suggest the emergence of a correlated insulating state of unknown origin.

Science & Technology - Other Topics↗
DOE OSTI2026

Dirac Fermions and Flat Bands in Phosphorus Carbide Nanotubes: Structural and Quantum Phase Transitions in a Quasi-One-Dimensional Material

Chemically realistic quasi-one-dimensional (1D) materials in which Dirac Fermions and highly degenerate flat bands coexist intrinsically at the Fermi level are exceedingly rare, while representing a highly desirable platform for correlated and topological quantum phenomena. Here, in this work, using specialized symmetry-adapted first-principles calculations we predict a new class of nanomaterials─phosphorus carbide nanotubes (P 2 C 3 NTs)─obtained by rolling monolayer P 2 C 3 , a two-dimensional material shown in a previous letter to host “double Kagome bands”. Both armchair and zigzag P 2 C 3 NTs are stable at room temperature and feature the rare coexistence of Dirac crossings and multiple flat bands at the Fermi level inherited from the underlying honeycomb–Kagome lattice, with the flat bands resilient to elastic deformations. Under large strain, the structure transforms from honeycomb–Kagome to “brick-wall”, accompanied by multiple coupled structural and quantum phase transitions. We also uncover localized edge states, spin splitting from vacancies and dopants, and strain-tunable magnetism. Together, these results establish P 2 C 3 NTs as a chemically specific and mechanically tunable 1D material platform with potential applications in quantum hardware and spintronics.

carbon nanotubes↗
DOE OSTI2026

Defect-induced displacement of topological surface state in quantum magnet MnBi2Te4

The topological magnet MnBi2⁢Te4 (MBT), with gapped topological surface state, is an attractive platform for realizing quantum anomalous Hall and axion insulator states. However, the experimentally observed surface state gaps fail to meet theoretical predictions, although the exact mechanism behind the gap suppression has been debated. Recent theoretical studies suggest that intrinsic antisite defects push the topological surface state away from the MBT surface, closing its gap and making it less accessible to scanning probe experiments. Here, we report on the local effect of defects on the MBT surface states and demonstrate that high defect concentrations lead to a displacement of the surface states well into the MBT crystal, validating the theorized mechanism. The local and global influence of antisite defects on the topological surface states are studied with samples of varying defect densities by combining scanning tunneling microscopy, angle-resolved photoemission spectroscopy, and density functional theory. Our findings identify a combination of increased defect density and reduced defect spacing as the primary factors underlying the displacement of the surface states and suppression of surface gap, guiding further development of topological quantum materials.

Lupke, Felix [Carnegie Mellon University (CMU)]↗
DOE OSTI2026

Quantum control of Hubbard excitons

Quantum control of the many-body wavefunction is a central challenge in quantum materials research, as it could yield a precise control knob to manipulate emergent phenomena. Floquet engineering, the coherent dressing of quantum states with periodic non-resonant optical fields, has become an important strategy for quantum control. Most applications to solid-state systems have targeted weakly interacting or single-ion states, leaving the manipulation of many-body wavefunctions largely unexplored. Here, in this work, we use Floquet engineering to achieve quantum control of a strongly correlated Hubbard exciton in the one-dimensional Mott insulator Sr 2 CuO 3 . A nonresonant midinfrared optical field coherently dresses the exciton wavefunction, driving its rotation between bright and dark states. We use resonant third-harmonic generation to quantify ultrafast π/2 rotations on the Bloch sphere spanned by these exciton states. Our work advances the quest towards programmable control of correlated states and exciton-based quantum sensing.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Realization of two-dimensional discrete time crystals with anisotropic Heisenberg coupling

A discrete time crystal (DTC) is an out-of-equilibrium phase of matter that spontaneously breaks discrete time-translation symmetry. Previous studies have been limited to a set of models with Ising-like couplings - and mostly only in one dimension - thus precluding our understanding of the existence (or not) of DTCs in models with more realistic interactions. In this work, by combining the latest generation of IBM quantum processors with state-of-the-art tensor network methods, we demonstrate the existence of a DTC in a two-dimensional system governed by anisotropic Heisenberg interactions. We uncover a rich phase diagram encompassing spin-glass, ergodic, and time-crystalline phases, and identify the interplay of initialization, interaction anisotropy, and driving protocols in stabilizing the DTC phase. By extending the study of Floquet matter beyond simplified models, we lay the groundwork for exploring how driven systems bridge the gap between quantum coherence and emergent non-equilibrium thermodynamics.

Phase transitions and critical phenomena↗
DOE OSTI2026

Gold Quantum Rods: Modulation of Singlet and Triplet Exciton Populations by the Rod Length

Abstract Gold quantum rods (QRs) of Au60, Au78, Au96, and Au114 (protected by thiolate ligands) exhibit exclusive fluorescence, which is different from the shorter Au42 QR with dual emission (fluorescence + phosphorescence). Herein, we report the excitation wavelength-dependent near-infrared-II photoluminescence (PL) and exciton dynamics of this series of QRs. Interestingly, the fluorescence quantum yield (QY) of the QRs is much higher (2–10×) when the lowest singlet excited state (S1) is excited compared to the excitation of high-lying states (Sn). A metastable intermediate singlet state (denoted S′) is identified by transient absorption spectroscopy when Sn is excited, and this S′ state leads to fast “skybridge” intersystem crossing (ISC), which contributes primarily (>60%) to the total triplet population. With increasing aspect ratio (AR) of QRs (from 6.3 to 18.7), nonradiative processes accelerate, leading to fast decay of the S1 state (hence, less QY) and of the T1 state (barely phosphorescent). A detailed energy flow mechanism is determined for the QRs after photoexcitation, which offers a design principle for manipulation of exciton dynamics toward potential utilization of higher excited states in applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Ultrafast One-Dimensional Peierls-Distortion Dynamics in 1⁢T′−Re⁢S 2 Revealed by 4D Electron Microscopy

Rhenium disulfide (ReS 2 ), a prototypical 2D semiconductor with an anisotropic 1⁢T′ structure due to the pronounced Peierls distortion, has demonstrated great potential for polarization-dependent optoelectronics and photonics. Here, we report an ultrafast phase transition occurring within 1 ps, accompanied by a one-dimensional Peierls-distortion relaxation in 1⁢T′−ReS 2 revealed with combined 4D electron microscopy and time-dependent density functional theory calculations. Upon femtosecond laser pulse excitation, the Re-Re dimerization morphology rapidly transforms from a diamond cluster to zigzag chains and persists for several nanoseconds. Here, this ultrafast Peierls-distortion relaxation is further verified by transient changes in optical anisotropy via polarization-dependent transient absorption spectroscopy. Time-dependent density functional theory calculations attribute this novel phase transition to strong correlation between Peierls distortion and impulsive photoexcited carrier doping, predicting a transient band-gap collapse. This Letter opens up an exciting avenue for ultrafast control of Peierls-distortion-induced anisotropy and the metal-insulator transition in 1⁢T′−ReS 2 .

1T’-ReS2↗
DOE OSTI2025

Squeezing quantum states in three-dimensional twisted crystals

Bloch's theorem provides a conventional starting point for describing wave propagation in periodic media, but in ordered materials where competing spatial periods coexist it is rendered ineffective, often with dramatic consequences. Here we develop an alternate approach that uses coherent free-particle vortex states to study quantum states in supertwisted crystals: three-dimensional stacks of atomically thin two-dimensional layers. Here, this formalism leads naturally to the representation of the spectrum using squeezed coherent states, and it reveals the crucial role of a Coriolis coupling in the equations of motion. This identifies an underlying noncommutative geometry and novel edge state structure in a family of complex ordered structures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thermally induced mimicry of quantum cluster excitations and implications for the magnetic transition in FePSe 3

In two dimensional magnets, the interplay of thermal fluctuations and spin anisotropy control the existence of long-range magnetic order. In the van der Waals antiferromagnets FePX 3 , orbital degeneracy in the 𝑡 2⁢𝑔 levels of the Fe 2+ ions in octahedral coordination yields strong uniaxial anisotropy, which stabilizes magnetic order up to 𝑇 ≈ 100 K. Recent inelastic neutron scattering measurements around the magnetic ordering transition have shown the existence of a broad spectrum of magnetic fluctuations with nontrivial momentum dependence, which has been interpreted as evidence for localized entangled cluster excitations. In this paper, we offer an alternative interpretation using classical nonlinear spin dynamics simulations. We present stochastic Landau Lifshitz dynamics simulations that reproduce the neutron scattering measurements of Chen et al. [npj Quantum Mater. 9, 40 (2024)] on FePSe 3 . These calculations faithfully explain the dynamical structure factor's momentum and energy dependence and point to a classical origin for the excitations observed in neutron spectroscopy and that the order-disorder transition can be understood in terms of thermal fluctuations overcoming the anisotropy energy.

Landau-Lifschitz-Gilbert equation↗
DOE OSTI2026

Polynomial-time preparation of low-temperature Gibbs states for two-dimensional toric code

In this work, we propose a polynomial-time algorithm for preparing the Gibbs state of the two-dimensional toric code Hamiltonian at any temperature, starting from any initial state, significantly improving upon prior estimates that suggested exponential scaling with inverse temperature. We prove that fast mixing at low temperature for the two-dimensional toric code can be achieved by augmenting local jump operators with simple global jump operators, which enable efficient transitions between logical sectors. To establish tight lower bounds on the spectral gap, we introduce a new reduction method that eventually maps the problem to estimating the spectral gap of a perturbed graph Laplacian on a stair graph. Our proof also shows that the Lindblad dynamics with a digitally implemented low-temperature local Davies generator is able to efficiently drive the quantum state toward the ground state manifold.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Derivation of low-energy Hamiltonians for heavy-fermion materials

Here, by utilizing a multiorbital periodic Anderson model with parameters obtained from ab initio band structure calculations, combined with degenerate perturbation theory, we derive effective Kondo-Heisenberg and spin Hamiltonians that capture the interaction among the effective magnetic moments. This derivation encompasses fluctuations via both nonmagnetic 4⁢𝑓 0 and magnetic 4⁢𝑓 2 virtual states, and its accuracy is confirmed through comparison with experimental data obtained from CeIn 3 . The significant agreement observed between experimental results and theoretical predictions underscores the potential of deriving minimal models from first-principles calculations for achieving a quantitative description of 4⁢𝑓 materials. Moreover, our microscopic derivation unveils the underlying origin of anisotropy in the exchange interaction between Kramers doublets, shedding light on the conditions under which this anisotropy may be weak compared to the isotropic contribution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Vanishing dynamic strength measured in a transient high-pressure phase of tin

This work reports two independent experimental estimations of the dynamic strength of the body-centered tetragonal (bct) 𝛾 phase of tin, which occurs at pressures above about 9 GPa and transforms promptly back to the ambient 𝛽 phase upon pressure release. Measuring strength in such a transient high-pressure phase is challenging. One measurement used free-surface Richtmyer-Meshkov instabilities generated with gas gun impact. Another set of measurements used ramp-release loading in a pulsed-power facility. Strength estimations came from comparison to simulations using a comprehensive multiphase modeling framework that includes equation of state, shear moduli, and strength separately for each phase, and treats mixed-phase regions. Both experimental methods found the 𝛾-phase strength to be very low, within experimental uncertainty of zero. The existing literature on other materials, by contrast, almost universally reports higher strength in transient high-pressure phases compared with ambient phases. Recent Molecular-Dynamics simulations on tin in the literature showed almost zero deviatoric strength during a deformation-induced bct → bct transformation in which one of the 𝛾-phase 𝑎 axes “flips” to the 𝑐 axis. This reorientation currently provides the most plausible explanation for the low observed strength in 𝛾-phase tin.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Coexistence of Synchronization and Stochasticity in Thermally Coupled Mott Oscillators

Synchronization is conventionally regarded as a mechanism for suppressing variability and enforcing order in coupled systems, from pendula and lasers to neurons and electronic oscillators. Here, we show that synchronization can also embed stochasticity at finer scales. We observe this phenomenon in thermally coupled VO 2 neuristors, where robust in-phase synchronization at the microsecond scale coexists with spike onset fluctuations at the nanosecond scale, with no fixed leader. The coexistence of order and disorder originates from stochastic domain-level physics of the insulator–metal and metal–insulator transitions, where local variations in transition temperature drive cycle-to-cycle randomness in nucleation, percolation, and relaxation. A stochastic domain model reproduces this effect by generating synchronized spike trains with random lead–lag jitter, and experimental interspike interval statistics confirm the persistence of fine-scale variability despite macroscopic phase locking. These findings establish that synchronization and stochasticity can coexist within the same physical platform, revealing hidden disorder within collective order. Furthermore, this insight reframes synchronization as not purely deterministic, but as a universal context where microscopic variability can persist, with implications for electronics, cryptography, and the fundamental physics of order–disorder coexistence.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Robust Biaxial Anisotropy and Switchable Néel Vectors in LaFeO 3 Epitaxial Films

Antiferromagnets with highly stable but switchable Néel vectors are desired for antiferromagnetic spintronics with ultrafast speed and terahertz frequencies. Electrical switching of antiferromagnetic insulators has been demonstrated using binary antiferromagnets, while large families of complex antiferromagnets such as perovskites are largely unexplored. Here, we show that epitaxial LaFeO 3 thin films on SrTiO 3 (001) exhibit clear, robust biaxial anisotropy with a spin-flop field of a few tesla. Angular-dependent spin-Hall magnetoresistance (SMR) characterizations of Pt/LaFeO 3 bilayers with the current channel along SrTiO 3 [100] and [110] reveal distinct, intriguing shapes and field dependence. Simulations using a macrospin model accurately describe the main behavior and fine features of the SMR data from which key antiferromagnetic parameters are extracted. Furthermore, remanent SMR measurement confirms the high fidelity of the Néel vector along either easy axis of the biaxial anisotropy, indicating that epitaxial films of LaFeO 3 and potentially other perovskite antiferromagnets offer an attractive platform for antiferromagnetic spintronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Open quantum system approach to inclusive jet production in heavy-ion collisions

We derive a factorization formula for inclusive jet production in heavy-ion collisions using the tools of Effective Field Theory (EFT). We show how physics at widely separated scales in this process can be systematically separated by matching to EFTs at successively lower virtualities. Owing to a strong scale separation, we recover a vacuum-like DGLAP evolution above the jet scale, while the additional low-energy scales induced by the medium effectively probe the internal structure of the jet. As a result, the cross section can be written as a series with an increasing number of subjets characterized by perturbative matching coefficients each of which is convolved with a distinct function. These functions encode broadening, medium-induced radiations as well as quantum interference such as the Landau-Pomeranchuk-Migdal effect and color coherence dynamics to all orders in perturbation theory. As a first application of this EFT framework, we investigate the case of an unresolved jet and show how the cross section can be factorized and fully separate the jet dynamics from the universal physics of the medium. To compare to the existing literature, we explicitly compute the medium jet function at next-to-leading order in the coupling and leading order in medium opacity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗