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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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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Dissipative ground state preparation in ab initio electronic structure theory

Dissipative engineering is a powerful tool for quantum state preparation, and has drawn significant attention in quantum algorithms and quantum many-body physics in recent years. In this work, we introduce a novel approach using the Lindblad dynamics to efficiently prepare the ground state for general ab initio electronic structure problems on quantum computers, without variational parameters. These problems often involve Hamiltonians that lack geometric locality or sparsity structures, which we address by proposing two generic types of jump operators for the Lindblad dynamics. Type-I jump operators break the particle number symmetry and should be simulated in the Fock space. Type-II jump operators preserves the particle number symmetry and can be simulated more efficiently in the full configuration interaction space. For both types of jump operators, we prove that in a simplified Hartree-Fock framework, the spectral gap of our Lindbladian is lower bounded by a universal constant. For physical observables such as energy and reduced density matrices, the convergence rate of our Lindblad dynamics with Type-I jump operators remains universal, while the convergence rate with Type-II jump operators only depends on coarse grained information such as the number of orbitals and the number of electrons. To validate our approach, we employ a Monte Carlo trajectory-based algorithm for simulating the Lindblad dynamics for full ab initio Hamiltonians, demonstrating its effectiveness on molecular systems amenable to exact wavefunction treatment.

Quantum chemistry↗
DOE OSTI2024

cclib 2.0: An updated architecture for interoperable computational chemistry

Interoperability in computational chemistry is elusive, impeded by the independent development of software packages and idiosyncratic nature of their output files. The cclib library was introduced in 2006 as an attempt to improve this situation by providing a consistent interface to the results of various quantum chemistry programs. The shared API across programs enabled by cclib has allowed users to focus on results as opposed to output and to combine data from multiple programs or develop generic downstream tools. Initial development, however, did not anticipate the rapid progress of computational capabilities, novel methods, and new programs; nor did it foresee the growing need for customizability. Here, we recount this history and present cclib 2, focused on extensibility and modularity. We also introduce recent design pivots—the formalization of cclib’s intermediate data representation as a tree-based structure, a new combinator-based parser organization, and parsed chemical properties as extensible objects.

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

Physical interpretation of large Lorentz violation via Weyl semimetals

The physical intepretation of effective field theories of fundamental interactions incorporating large Lorentz violation is a long-standing challenge, known as the concordance problem. In condensed-matter physics, certain Weyl semimetals with emergent Lorentz invariance exhibit large Lorentz violation, thereby offering prospective laboratory analogues for exploration of this issue. We take advantage of the mathematical equivalence between the descriptions of large Lorentz violation in fundamental and condensed-matter physics to investigate the primary aspects of the concordance problem, which arise when the coefficients for Lorentz violation are large or the observer frame is highly boosted. Using thermodynamic arguments, we present a physical solution to the concordance problem and explore some implications.

Lorentz violation↗
DOE OSTI2025

Optimizing the critical temperature and superfluid density of a metal-superconductor bilayer

A promising path to realizing higher superconducting transition temperatures 𝑇 c is the strategic engineering of artificial heterostructures. For example, quantum materials could, in principle, be coupled with other materials to produce a more robust superconducting state. Here, in this work, we add numerical support to the hypothesis that a strongly interacting superconductor weakened by phase fluctuations can boost its 𝑇 c by hybridizing the system with a metal. Using determinant quantum Monte Carlo, we simulate a two-dimensional bilayer composed of an attractive Hubbard model and a metallic layer in two regimes of the interaction strength −|𝑈|. In the strongly interacting regime, we find that increasing the interlayer hybridization 𝑡 ⊥ results in a nonmonotonic enhancement of 𝑇 c , with an optimal value comparable to the maximum 𝑇 c observed in the single-layer attractive Hubbard model, confirming trends inferred from other approaches. In the intermediate coupling regime, when −|𝑈| is close to the value associated with the maximum 𝑇 c of the single-layer model, increasing 𝑡 ⊥ tends to decrease 𝑇 c , implying that the correlated layer was already optimally tuned. Importantly, we demonstrate that the mechanism behind these trends is related to enhancement in the superfluid stiffness, as was initially proposed by Kivelson [Phys. B: Condens. Matter 318, 61 (2002)].

Zhang, Yutan [Univ. of California, Davis, CA (Unit↗
DOE OSTI2024

Giant optical second- and third-order nonlinearities at a telecom wavelength

A material platform that excels in both optical second- and third-order nonlinearities at a telecom wavelength is theoretically and experimentally demonstrated. In this TiN-based coupled metallic quantum well structure, electronic subbands are engineered to support doubly resonant inter-subband transitions for an exceptionally high second-order nonlinearity and provide single-photon transitions for a remarkable third-order nonlinearity within the 1400–1600 nm bandwidth. The second-order susceptibility χ (2) reaches 2840 pm/V at 1440 nm, while the Kerr coefficient n 2 arrives at 2.8 × 10 −10 cm 2 /W at 1460 nm. The achievement of simultaneous strong second- and third-order nonlinearities in one material at a telecom wavelength creates opportunities for multi-functional advanced applications in the field of nonlinear optics.

Chen, Ching-Fu (ORCID:0000000262510722)↗
DOE OSTI2024

Research Reactors Division Infrastructure Investment Plan for the High Flux Isotope Reactor

The High Flux Isotope Reactor (HFIR) is a unique national asset. Operational for nearly 60 years, continued investment into the aging infrastructure is necessary to ensure operation for another 6 decades. Additionally, growing missions require HFIR as well as important upgrades. Consequently, carefully integrated planning is required to ensure that infrastructure investments are timely executed to ensure long-term, reliable operation of HFIR. Concerns about challenges to the operational reliability of HFIR resulted in a recommendation from the 2023 Operations Review by the US Department of Energy (DOE) Office of Basic Energy Sciences that a HFIR management strategy be developed to address the infrastructure needs. This report defines the investment needs, which are evolving as new upgrade efforts are better defined. HFIR is part of the three-source strategy within the Neutron Sciences Directorate (NScD) and contributes to the five strategic science areas outlined in the NScD 10 Year Strategic Science Plan: quantum materials, soft matter, materials and engineering, chemistry, and biosciences. Fundamental to this strategy are three core values: operational excellence, responsible stewardship, and servant leadership. These values guide our mission of safe and reliable operation of the reactor and require a strong and just nuclear safety culture, a solemn respect for responsible care of the facility, good workforce development, robust procedures and processes, an effective communication strategy, world-class asset management, a determined customer focus, and a commitment to protecting the environment, the safety and health of the public and our people, and the quality of work performed within our facility. These principles are all essential to operate HFIR at a world-class level. The Research Reactors Division (RRD) will lead a new era of neutron science and isotope production at HFIR through responsible and purposeful leadership and unwavering support of the science community. The approach outlined in this plan highlights the direction leadership is taking to ensure that HFIR is ready to support the science challenges and national needs of the future and that the United States maintains world leadership in neutron sciences. The plan is in alignment with the DOE’s desire to continue operating HFIR and with the NScD strategic science goals for the future. HFIR is an aging facility with numerous infrastructure challenges and needs. It has an aging workforce in relation to the general population of Oak Ridge National Laboratory (ORNL), with many expected retirements over the next 5–10 years. With an increase in work scope caused by changing national priorities and science goals, several critical hires have been identified. To manage HFIR’s infrastructure needs, a prioritized list of equipment upgrades has been identified along with an analysis of future staffing requirements. A desire to operate HFIR at eight cycles per year will necessarily require some significant changes to procedures and processes currently in place as well as targeted staffing additions. Many of the equipment upgrades identified in this plan will significantly increase the reliability of the plant, thus contributing to the effort to reach the goal of safely operating eight cycles per year. A plan to attain eight-cycle operation is being prepared in parallel with the activities identified in this plan, although the actions identified to satisfy both plans will overlap. This plan identifies new infrastructure needs—for both plant equipment and staffing—thus necessitating formulation of future budget requests to fund the increased work scope and improvement activities. Some activities are currently being scheduled with the expectation that funding will be received. Any delays to funding or reductions of funding from the identified cost estimations will directly and negatively affect the plan’s implementation.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

Quantum Zeno Control of Superconducting Qubit Coherence

The Quantum Zeno Effect (QZE) dictates how the dynamics of a quantum system can be modified through continuous or discrete measurements [1]. It has gained increasing attention in quantum computing community in recent years, both due to its inevitable implications for qubit readout as well as for its promise for enabling new methods of quantum state control such as reservoir engineering and Zeno-dragging. Here, we investigate Zeno effects implemented via weak measurements for controlling superconducting-qubit coherence during gate and readout operations in a multi-qubit setup. Building on prior observations [2] that measurement backaction can both suppress and enhance qubit relaxation, we predict and measure QZE-altered qubit coherence times by manipulating the spectral overlap of qubit spectrum with background noise sources. We also discuss modifications and opportunities for controllable QZE due to anharmonic effects in multi-level superconducting atoms. [1] S. Greenfield, A. Kamal, J. Dressel, E. Levenson-Falk, arXiv:2506.12679 (2025) [2] Thorbeck, Z. Xiao, L. Govia, A. Kamal, Phys. Rev. Lett. 132, 090602 (2024)

Seidel, Olivia [Texas U., Arlington; Fermilab]↗
DOE OSTI2024

Power-Law Entanglement and Hilbert Space Fragmentation in Nonreciprocal Quantum Circuits

Quantum circuits utilizing measurement to evolve a quantum wave function offer a new and rich playground to engineer unconventional entanglement dynamics. Here, in this work, we introduce a hybrid, nonreciprocal setup featuring a quantum circuit, whose updates are conditioned on the state of a classical dynamical agent. In our example the circuit is represented by a Majorana quantum chain controlled by a classical N-state Potts chain undergoing pair flips. The local orientation of the classical spins controls whether randomly drawn local measurements on the quantum chain are allowed or not. This imposes a dynamical kinetic constraint on the entanglement growth, described by the transfer matrix of an N-colored loop model. It yields an equivalent description of the circuit by an SU(N)-symmetric Temperley-Lieb Hamiltonian or by a kinetically constrained surface growth model for an N-component height field. For N = 2, we find a diffusive growth of the half-chain entanglement toward a stationary profile S(L) ~ L 1/2 for L sites. For N ≥ 3, the kinetic constraints impose Hilbert space fragmentation, yielding subdiffusive growth toward S(L) ~ L 0.57 . This showcases how the control by a classical dynamical agent can enrich the entanglement dynamics in quantum circuits, paving a route toward novel entanglement dynamics in nonreciprocal hybrid circuit architectures.

1-dimensional spin chains↗
DOE OSTI2026

Direct Observation of Ultrafast Defect-Bound and Free Exciton Dynamics in Defect-Engineered WS 2 Monolayers

Defects in two-dimensional transition metal dichalcogenides (TMDCs) broadly affect their optical and electronic properties. Directly capturing the ultrafast processes of exciton trapping and defect-bound exciton formation is crucial for understanding and advancing defect-mediated optoelectronics and quantum technologies. However, the weak transient optical absorption of defect-bound excitons has limited their experimental observation to date. Here, we report the direct observation of the ultrafast dynamics of defect-bound excitons in monolayer WS 2 crystals with a high density of monosulfur vacancies (V S ) and W-site defect complexes (S W V S ) resulting from synthesis by alkali metal halide-assisted chemical vapor deposition. The dynamics of excitons bound to these defects, along with their coherent interactions with free excitons, are elucidated using ultrafast optical spectroscopy. Using above band-edge photoexcitation, we find that both free and defect-bound excitons simultaneously form within 300 fs from hot carrier relaxation. The defect-bound excitons exhibit shorter lifetimes than free excitons, leading to a population difference of the corresponding excitonic states and free exciton trapping within a 1–100 ps window. Band-edge photoexcitation of free and defect-bound exciton states reveals ultrafast interconversion within ∼150 fs (comparable to our temporal resolution), indicating possible coherent coupling between these states. We further demonstrate efficient up-conversion of defect-bound excitons to free excitons with photon energies up to ∼300 meV below the free exciton resonance. In conclusion, these findings provide insights into the ultrafast dynamics of defect-bound excitons in TMDCs and their coupling with free excitons, which are relevant to defect-engineered optoelectronic, quantum photonic, and valleytronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Spin Texture Control and Magnetic Gap Engineering in a Ferromagnetic Insulator–Topological Insulator Sandwiched Heterostructure

Quantum materials that combine magnetism with topological order are emerging as key platforms for next-generation spintronics and low-energy electronics. They enable the realization of emergent quantum phenomena, such as the quantum anomalous Hall effect and axion insulator states. The ferromagnetic insulator (FMI)/topological insulator (TI)/FMI sandwich structure of a single-septuple layer (1SL) MnBi 2 Te 4 /four-quintuple layer (4QL) Bi 2 Te 3 /1SL MnBi 2 Te 4 holds great potential to achieve such desirable quantum phenomena at an elevated temperature, owing to its large Dirac point band gap and high Curie temperature. Here, for this work, spin- and angle-resolved photoemission spectroscopy (spin-ARPES) is employed to directly verify that the band gap arises from broken time-reversal symmetry via proximity-driven magnetization. This study demonstrates direct control of the spin state via external magnetic fields and unambiguously confirms the exchange interaction as the gap-opening mechanism. The robust magnetic gap and controllable spin texture make this heterostructure a suitable candidate for spintronic applications and magnetic topological quantum phases.

exchange gap↗
DOE OSTI2025

Upper critical magnetic field and multiband superconductivity in artificial high-𝑇 𝑐 superlattices of nano quantum wells

Artificial high-T c superlattices (AHTS) composed of quantum building blocks with tunable superconducting critical temperature have been synthesized by engineering their nanoscale geometry using the Bianconi-Perali Valletta (BPV) two-gap superconductivity theory. These quantum heterostructures consist of quantum wells made of superconducting, modulation-doped Mott insulators (S), confined by a metallic (N) potential barrier. The lattice geometry has been carefully engineered to induce the predicted Fano-Feshbach shape resonance between the gaps, near a topological Lifshitz transition. Here, we validate the BPV theory by providing compelling experimental evidence that AHTS samples, at the peak of the superconducting dome, exhibit resonant two-band, two-gap superconductivity. This is demonstrated by measuring the temperature dependence of the upper critical magnetic field, μ 0 H c2 , in samples with superlattice periods 3.3 < d < 5.28 nm and L/d ratios close to the magic value 2/3 (where L is the thickness of the superconducting La 2 CuO 4 layer and d is the superlattice period). Here, the data reveal the predicted upward concavity in H c2 (T) and a characteristic kink in the coherence length as a function of temperature, confirming the predicted two-band superconductivity with Fermi velocity ratio ≈ 0.25 and significant pair-exchange term among the two condensates.

Heterostructures↗
DOE OSTI2025

A high-resolution molecular spin-photon interface at telecommunication wavelengths

Optically addressable electronic spins in polyatomic molecules are a promising platform for quantum information science, with the potential to enable scalable qubit design and integration through atomistic tunability and nanoscale localization. However, optical state- and site-selection are an open challenge. Here, in this work, we introduce an organo-erbium spin qubit in which narrow (megahertz-scale) optical and spin transitions couple to provide high-resolution access to spin degrees of freedom with telecommunication-frequency light. This spin-photon interface enables demonstration of optical spin polarization and readout that distinguishes between spin states and magnetically inequivalent sites in a molecular crystal. Operation at frequencies compatible with mature photonic and microwave devices provides an opportunity for engineering scalable, integrated molecular spin-optical quantum technologies.

Weiss, Leah R. [University of Chicago, IL (United ↗
DOE OSTI2024

Phonon Screening of Excitons in Atomically Thin Semiconductors

Atomically thin semiconductors, encompassing both 2D materials and quantum wells, exhibit a pronounced enhancement of excitonic effects due to geometric confinement. Consequently, these materials have become foundational platforms for the exploration and utilization of excitons. Recent ab initio studies have demonstrated that phonons can substantially screen electron-hole interactions in bulk semiconductors and strongly modify the properties of excitons. While excitonic properties of atomically thin semiconductors have been the subject of extensive theoretical investigations, the role of phonon screening on excitons in atomically thin structures remains unexplored. In this Letter, we demonstrate via ab initio GW-Bethe-Salpeter equation calculations that phonon screening can have a significant impact on optical excitations in atomically thin semiconductors. We further show that the degree of phonon screening can be tuned by structural engineering. We focus on atomically thin GaN quantum wells embedded in AlN and identify specific phonons in the surrounding material, AlN, that dramatically alter the lowest-lying exciton in monolayer GaN via screening. Our studies provide new intuition beyond standard models into the interplay among structural properties, phonon characteristics, and exciton properties in atomically thin semiconductors, and have implications for future experiments.

2-dimensional systems↗
DOE OSTI2026

An end-to-end workflow for executing a classically bootstrapped variational quantum algorithm on an academic quantum computer

Academic quantum computing platforms often face unique challenges in executing quantum workloads due to fragmented software environments and limited engineering support. Unlike commercial ecosystems, academic devices typically evolve without full-stack integration in mind, making it difficult to run complex applications—such as variational quantum algorithms (VQA)—reliably and efficiently. Issues such as incompatible software layers and lack of automated job management significantly increase the overhead of theory-experiment collaboration. To address these challenges, we develop a modular, end-to-end workflow that decouples application-layer code from low-level hardware control, automates circuit submission and result collection, and supports fine-grained circuit-level job scheduling and recovery. The architecture employs a dual-end application programming interface (API) design, enabling robust operation across unstable or resource-constrained hardware backends. For practical use, the framework is lightweight and user-friendly, allowing rapid prototyping of full-stack workflows using basic Python tools. We validate this workflow on a high-fidelity trapped-ion quantum computer by demonstrating a variational quantum eigensolver (VQE) experiment with a classically bootstrapped ansatz initialization technique. The system successfully executed over 60,000 circuits across multiple molecular test cases with minimal human intervention, highlighting the framework’s effectiveness in enabling reproducible, resilient quantum experimentation in academic settings.

Clifford↗
DOE OSTI2026

Purcell enhancement of directional edge photocurrent in a van der Waals self-cavity

Cavities provide a means to manipulate the optical and electronic responses of quantum materials by selectively enhancing light-matter interaction at specific frequencies and momenta. While cavities typically involve external structures, exfoliated flakes of van der Waals (vdW) materials can form intrinsic self-cavities due to their small finite dimensions, confining electromagnetic fields into plasmonic cavity modes, characterized by standing-wave current distributions. While cavity-enhanced phenomena are well-studied at optical frequencies, the impact of self-cavities on nonlinear electronic responses—such as directional photocurrent—remains largely unexplored, particularly in the terahertz regime, critical for emerging ultrafast optoelectronic technologies. Here, we report a self-cavity-induced Purcell enhancement of directional photocurrents in the vdW semimetal WTe 2 . Using ultrafast optoelectronic circuitry, we measured coherent near-field THz emission resulting from nonlinear photocurrents excited at the sample edges. We observed enhanced emission at finite frequencies, tunable via excitation fluence and sample geometry, which we attribute to plasmonic interference effects controlled by the cavity boundaries. We developed an analytical theory that captures the cavity resonance conditions and spectral response across multiple devices. Our findings establish WTe 2 as a bias-free, geometry-tunable THz emitter and demonstrate the potential of self-cavity engineering for controlling nonlinear, nonequilibrium dynamics in quantum materials.

condensed-matter physics↗