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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Chemist: A Domain-Specific Language by Chemists for Chemists

Managing the complexity of quantum chemistry (QC) software is key to ensuring it remains accessible, maintainable, and reusable. Noticeably missing from the QC ecosystem are modules targeting bottleneck routines. Here we argue that this is likely due to the difficulty in defining interfaces for such modules. To that end, we introduce the open-source, publicly available Chemist library https://github.com/NWChemEx/Chemist. Chemist is a domain-specific language targeting the QC domain. Chemist has been developed focusing on performance and user-friendliness. Using Chemist, QC tasks are defined using familiar domain concepts such as molecules, wave functions, and operators. The domain objects are hierarchical to ensure a systematic encapsulation of information. Key features of Chemist include: extensibility, the ability to alias existing data, and the ability to succinctly define many common QC tasks. The usefulness of Chemist is demonstrated by discussing the interface of NWChemEx’s Fock build module and by showcasing a proof-of-concept self-consistent field algorithm containing uncertainty propagation.

Algorithms↗
DOE OSTI2024

Controllable strain-driven topological phase transition and dominant surface-state transport in HfTe5

Abstract The fine-tuning of topologically protected states in quantum materials holds great promise for novel electronic devices. However, there are limited methods that allow for the controlled and efficient modulation of the crystal lattice while simultaneously monitoring the changes in the electronic structure within a single sample. Here, we apply significant and controllable strain to high-quality HfTe 5 samples and perform electrical transport measurements to reveal the topological phase transition from a weak topological insulator phase to a strong topological insulator phase. After applying high strain to HfTe 5 and converting it into a strong topological insulator, we found that the resistivity of the sample increased by 190,500% and that the electronic transport was dominated by the topological surface states at cryogenic temperatures. Our results demonstrate the suitability of HfTe 5 as a material for engineering topological properties, with the potential to generalize this approach to study topological phase transitions in van der Waals materials and heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Elucidating the role of oxidation in two-dimensional silicon nanosheets

We report a synthetic protocol that yields hydrogen-terminated 2D silicon nanosheets with greatly reduced siloxane (e.g., Si–O–Si, O x Si) content. These nanosheets displayed weak, broad photoluminescence centered near 610 nm with a low absolute photoluminescence quantum yield (as low as 0.2%). By intentionally oxidizing the nanosheets, the photoluminescence peak emission wavelength blueshifted to 510 nm, and the quantum yield increased by more than an order of magnitude to 8.5%. These results demonstrate that oxidation of 2D silicon nanosheets modulates the material's bandgap and suggests that previously reported photoluminescence properties for this material resulted, in part, from oxidation.

Essner, Jeremy B. [Iowa State Univ., Ames, IA (Uni↗
DOE OSTI2025

QCD moat regime and its real-time properties

Dense quantum chromodynamics (QCD) matter may exhibit crystalline phases. Their existence is reflected in a moat regime, where mesonic correlations feature spatial modulations. We study the real-time properties of pions at finite temperature and density in QCD in order to elucidate the nature of this regime. We show that the moat regime arises from particle-hole-like fluctuations near the Fermi surface. This gives rise to a characteristic peak in the spectral function of the pion at nonzero spacelike momentum. This peak can be interpreted as a new quasi particle, the moaton. In addition, our framework also allows us to directly test the stability of the homogeneous chiral phase against the formation of an inhomogeneous condensate in QCD. We find that an inhomogeneous instability is highly unlikely for baryon chemical potentials μ B ≤ 630 MeV . Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Nonlinear Quantum Electrodynamics in Dirac Materials

Classical electromagnetism is linear. However, fields can polarize the vacuum Dirac sea, causing quantum nonlinear electromagnetic phenomena, e.g., scattering and splitting of photons, that occur only in very strong fields found in neutron stars or heavy ion colliders. We show that strong nonlinearity arises in Dirac materials at much lower fields ~1 T, allowing us to explore the nonperturbative, extremely high field limit of quantum electrodynamics in solids. We explain recent experiments in a unified framework and predict a new class of nonlinear magnetoelectric effects, including a magnetic enhancement of dielectric constant of insulators and a strong electric modulation of magnetization. We propose experiments and discuss the applications in novel materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Engineered thermalization and cooling of quantum many-body systems

We develop a scheme for engineering genuine thermal states in analog quantum simulation platforms by coupling local degrees of freedom to driven, dissipative ancilla pseudospins. We demonstrate the scheme in a many-body quantum spin lattice simulation setting. A Born-Markov master equation describing the dynamics of the many-body system is developed, and we show that if the ancilla energies are periodically modulated, with a carefully chosen hierarchy of timescales, one can effectively thermalize the many-body system. Through analysis of the time-dependent dynamical generator, we determine the conditions under which the true thermal state is an approximate dynamical fixed point for general system Hamiltonians. Finally, we evaluate the thermalization protocol through numerical simulation and discuss prospects for implementation on current quantum simulation hardware.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Landau–Zener Transition Enhanced Quantum Sensing in Spin Defects of Hexagonal Boron Nitride

Negatively charged boron vacancies (V $^{–}_{B}$ ) in hexagonal boron nitride (hBN) comprise a promising quantum sensing platform, optically addressable at room temperature and transferable onto samples. However, broad hyperfine-split spin transitions of the ensemble pose challenges for quantum sensing with conventional resonant excitation due to limited spectral coverage. While V $^{–}_{B}$ in isotopically enriched hBN using 10 B and 15 N isotopes (h 10 B 15 N) exhibits sharper spectral features, significant inhomogeneous broadening persists. We show that, implemented via frequency modulation on an FPGA, a frequency-ramped microwave pulse achieves around 4-fold greater |0⟩→|−1⟩ spin-state population transfer and thus contrast than resonant microwave excitation and thus 16-fold shorter measurement time for spin relaxation-based quantum sensing. Quantum dynamics simulations reveal that an effective two-state Landau–Zener model captures the complex relationship between population inversion and pulse length with relaxations incorporated. Our approach is robust and valuable for quantum relaxometry with spin defects in hBN, especially in noisy environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Fluctuating charge-density-wave correlations in the three-band Hubbard model

The high-temperature superconducting cuprates host unidirectional spin- and charge-density-wave orders that can intertwine with superconductivity in nontrivial ways. While the charge components of these stripes have now been observed in nearly all cuprate families, their detailed evolution with doping varies across different materials and at high and low temperatures. We address this problem using nonperturbative determinant quantum Monte Carlo calculations for the three-band Hubbard model. Using an efficient implementation, we can resolve the model’s fluctuating spin and charge modulations and map their evolution as a function of the charge transfer energy and doping. We find that the incommensurability of the charge modulations is decoupled from the spin modulations and decreases with hole doping, consistent with experimental measurements at high temperatures. These findings support the proposal that the high-temperature charge correlations are distinct from the intertwined stripe order observed at low-temperature and in the single-band Hubbard model.

42 ENGINEERING↗
DOE OSTI2025

Lifting Triplet Degeneracy Through Organic‐Cation Driven Structural Perturbation to Modulate Luminescence of Sb 3+ ‐Doped Double Perovskite

The spin-orbit coupling (SOC) and the Jahn-Teller effect (JTE) alter the orbital degeneracy in materials, leading to unique optical, electronic, and magnetic properties essential in spintronics, quantum computing, and light-emitting diodes (LEDs). Here, the study employs luminescent p-xylylenediammonium (PXA) instead of Cs+ in Cs2NaInCl6 to yield 2D Sb3+-doped (PXA)2NaInCl8 double perovskite and demonstrates a non-degenerate triplet state resulting from enhanced JTE in the strong SOC regime, featuring distinct emission centers. Consequently, a broadband emission from both PXA and [SbCl6]3− spans the entire spectrum (350–750 nm), representing a rare single-source multi-emissive 2D perovskite. With in-depth comparative structural, temperature-dependent photo-physical, and theoretical studies, it is elucidated that the synergistic effect of SOC and JTE on the Eg and T2g lattice modes modulate the electronic structure of [SbCl6]3− by splitting the doubly degenerate E levels of 3 T$^{*}_{1u}$ into non-degenerate states. The physical model, supported by theoretical studies, explains the energy level splitting required to realize two kinds of radiative minima in the relaxed excited state.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Compensation of residual amplitude modulation fluctuations in an optoelectronic system for laser radiation frequency stabilisation

Fluctuations of residual amplitude modulation in a scheme of laser frequency stabilisation by a Fabry – Perot cavity reduce the frequency stability of the laser systems intended for interrogating clock transitions of atoms and ions. The dependences of the residual amplitude modulation on a temperature of the waveguide-based electro-optical modulator used for modulating the radiation phase and on polarisation of the radiation are measured. The parameters are found, at which the influence of the residual amplitude modulation on the frequency stability is minimal. A system for active compensation is created, which reduces the contribution of fluctuations of residual amplitude modulation to the instability down to 2.1 × 10{sup −16}, which makes it possible to reach the thermal noise limit of a silicon cryogenic cavity. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Building a controlled-NOT gate between polarization and frequency

By harnessing multiple degrees of freedom (DoFs) within a single photon, controlled quantum unitaries, such as the two-qubit controlled-NOT ( cnot ) gate, play a pivotal role in advancing quantum communication protocols such as dense coding and entanglement distillation. In this work, we devise and realize a cnot operation between polarization and frequency DoFs by exploiting directionally dependent electro-optic phase modulation within a fiber Sagnac loop. Alongside computational basis measurements, we validate the effectiveness of this operation through the synthesis of all four Bell states in a single photon, all with fidelities greater than 98%. This demonstration opens new avenues for manipulating hyperentanglement across these two crucial DoFs, marking a foundational step toward leveraging polarization-frequency resources in fiber networks for future quantum applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Ultrafast infrared nano-imaging of far-from-equilibrium carrier and vibrational dynamics

Ultrafast infrared nano-imaging has demonstrated access to ultrafast carrier dynamics on the nanoscale in semiconductor, correlated-electron, or polaritonic materials. However, mostly limited to short-lived transient states, the contrast obtained has remained insufficient to probe important long-lived excitations, which arise from many-body interactions induced by strong perturbation among carriers, lattice phonons, or molecular vibrations. Here, we demonstrate ultrafast infrared nano-imaging based on excitation modulation and sideband detection to characterize electron and vibration dynamics with nano- to micro-second lifetimes. As an exemplary application to quantum materials, in phase-resolved ultrafast nano-imaging of the photoinduced insulator-to-metal transition in vanadium dioxide, a distinct transient nano-domain behavior is quantified. In another application to lead halide perovskites, transient vibrational nano-FTIR spatially resolves the excited-state polaron-cation coupling underlying the photovoltaic response. These examples show how heterodyne pump-probe nano-spectroscopy with low-repetition excitation extends ultrafast infrared nano-imaging to probe elementary processes in quantum and molecular materials in space and time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Confinement-controlled selective CO 2 insertion into a dicopper dihydride core: A multiscale mechanistic study

CO 2 is an abundant C 1 feedstock for fuel and chemical synthesis. We have previously demonstrated experimentally a stepwise insertion of CO 2 into a [Cu 2 H 2 ] core via a solid–gas in crystallo reaction, forming formate species that are unstable and inaccessible under solution-phase conditions. This work elucidates how structural confinement within the crystal lattice enables such selective reactivity. In particular, co-crystallized tetrahydrofuran molecules induce site asymmetry around the [Cu 2 H 2 ] unit, modulating both the local electronic environment and CO 2 diffusion pathways. Using a multiscale computational approach that combines classical molecular mechanics, hybrid quantum mechanics/molecular mechanics molecular dynamics, and enhanced-sampling free energy calculations, we demonstrate how site asymmetry affects CO 2 binding affinities and reaction pathways. These results provide detailed mechanistic insight into CO 2 insertion and hydride transfer, highlighting key differences between crystal- and solution-phase pathways and offering a general framework for understanding how lattice confinement shapes chemical reactivity.

Chemical bonding↗
DOE OSTI2022

Computer-aided quantization and numerical analysis of superconducting circuits

The development of new superconducting circuits and the improvement of existing ones rely on the accurate modeling of spectral properties which are key to achieving the needed advances in qubit performance. Systematic circuit analysis at the lumped-element level, starting from a circuit network and culminating in a Hamiltonian appropriately describing the quantum properties of the circuit, is a well-established procedure, yet cumbersome to carry out manually for larger circuits. We present work utilizing symbolic computer algebra and numerical diagonalization routines versatile enough to tackle a variety of circuits. Results from this work are accessible through a newly released module of the scqubits package.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Spin-energy entanglement of a time-focused neutron

Intraparticle entanglement of individual particles such as neutrons could enable another class of scattering probes that are sensitive to entanglement in quantum systems and materials. Here, in this work, we present experimental results demonstrating quantum contextuality as a result of entanglement between the spin and energy modes (i.e., degrees of freedom) of single neutrons in a beam using a pair of resonant radio-frequency neutron spin flippers in the modulated intensity with zero effort configuration. We verified the mode entanglement by measuring a Clauser-Horne-Shimony-Holt contextuality witness S defined in the spin and energy subsystems, observing a clear breach of the classical bound of |S| ≤ 2, obtaining S = 2.40 ± 0.02. These entangled beams could enable alternative approaches for directly probing dynamics and entanglement in quantum materials whose low-energy excitation scales match those of the incident entangled neutron.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Leafweb: Leaf Gas Exchange and Pulse-Amplitude Modulated Fluorometry for C4 Species, June 2026 Release

This dataset contains leaf gas exchange and Pulse-Amplitude Modulated (PAM) fluorometry for 98 C4 species. The C4 photosynthetic pathway employs specialized CO2 concentration mechanisms and Kranz anatomy to enrich CO2 concentration around Rubisco, the enzyme that catalyzes carbon fixation in the Calvin-Benson cycle to suppress photorespiration and increase the use efficiencies of light, nitrogen, and water as compared to the C3 photosynthetic pathways. Large-scale C4 photosynthetic datasets are relatively scarce, which has affected C4 photosynthesis research. To improve C4 photosynthetic data availability, Leafweb organized an effort to systematically collect, compile, standardize, and organize measurements of leaf gas exchange and/or Pulse-Amplitude Modulated (PAM) fluorometry of C4 species. This derived a C4 photosynthetic dataset containing measurements made by independent researchers in multiple countries in various environments (field, garden, or greenhouse). It covers three biochemical subtypes – the nicotinamide adenine dinucleotide phosphate-malic enzyme (NADP-ME), nicotinamide adenine dinucleotide-malic enzyme (NAD-ME), and phosphoenolpyruvate carboxykinase (PEP-CK) subtypes. This dataset is useful for using Artificial Intelligence / Machine Learning and mechanistic models to study C4 photosynthesis and compare across different biochemical subtypes. This dataset contains 3 compressed (*.zip) folders containing 1,892 data files in comma-separate values (*.csv) format. Additional metadata are provided: one data dictionary and a file-level metadata file in comma-separate values (*.csv) format and a user guide in PDF (*.pdf) format.

Zhou, Haoran [Tianjin University, China]↗
DOE OSTI2020

Accurate Efficiency Measurements for Emerging PV: A Comparison of NREL's Steady-State Performance Calibration Protocol Between Conventional and Emerging PV Technologies

Emerging PV technologies (e.g. Perovskite, and Quantum Dot) are commonly known to possess challenges for accurate performance measurement under the existing IEC 60904 series of standards, which were developed for conventional Si solar cells. Potential performance artifacts depending on scan rates and directions and light bias exposure history are often seen in those emerging solar cells. To avoid these artifacts and provide an unbiased and reliable efficiency measurement, NREL's Cell and Module Performance (CMP) Group has developed a steady-state performance calibration protocol - the asymptotic P MAX method. In this paper, we applied this procedure to four PV cell technologies, Si, CIGS, perovskite, and Quantum Dot (QD), and compared their performance variations between the transient and the steady-state conditions. By comparison, we found that the performance parameters ( i.e. V OC , I SC , FF, ..eta..) measured between fast I-V scans (and the asymptotic method (steady-state) change significantly for perovskite and QD cells. These changes do not happen for Si and CIGS cells. Furthermore, the statistical performance analysis on nearly 100 emerging cells received globally (including OPV, Perovskite, and QD) shows that over 70 % of the fast I-V scans have a relative performance deviation larger than 1% compared to those determined using the asymptotic P MAX scan. Given the complex dynamic behavior observed in emerging PV devices, the CMP group at NREL thus only certifies their steady steady-state performance using the Asymptotic P MAX method. We highly recommend similar steady-state performance calibration protocol for all researchers in emerging PV because accuracy in reported efficiencies is critical to the long-term success of those promising new PV technologies.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2021

Outdoor performance of a tandem InGaP/Si photovoltaic luminescent solar concentrator

Here, we report the design, fabrication and outdoor characterization of a tandem luminescent solar concentrator/Si multi-junction photovoltaic module. Our tandem LSC/Si device consists of an InGaP LSC functioning as a top cell and a passivated contact Si bottom cell. The LSC comprises of an InGaP microcell array coupled to a polymer waveguide, loaded with CdSe/CdS core-shell quantum dot luminophores. The light trapping efficiency of the LSC waveguide is enhanced by encapsulation with photoluminescence trapping mirrors consisting of dielectric multilayer thin films. We demonstrate the performance of the LSC/Si device through a series of outdoor tests under various irradiance conditions conducted at the National Renewable Energy Laboratory. We report the first outdoor testing data of an LSC/Si tandem module, displaying maintained performance across varied diffusivity conditions for the LSC component. Finally, we model the tandem module performance using a ray optic simulation-based multiphysics model and forecast a pathway for high efficiency tandem LSC/Si module performance.

14 SOLAR ENERGY↗