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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A quantum liquid of magnetic octupoles on the pyrochlore lattice

Spin liquids are highly correlated yet disordered states formed by the entanglement of magnetic dipoles. Theories define such states using gauge fields and deconfined quasiparticle excitations that emerge from a local constraint governing the ground state of a frustrated magnet. For example, the ‘2-in–2-out’ ice rule for dipole moments on a tetrahedron can lead to a quantum spin ice in rare-earth pyrochlores. However, $f$-electron ions often carry multipole degrees of freedom of higher rank than dipoles, leading to intriguing behaviours and ‘hidden’ orders. In this paper we show that the correlated ground state of a Ce 3+ -based pyrochlore, Ce 2 Sn 2 O 7 , is a quantum liquid of magnetic octupoles. Our neutron scattering results are consistent with a fluid-like state where degrees of freedom have a more complex magnetization density than that of magnetic dipoles. The nature and strength of the octupole–octupole couplings, together with the existence of a continuum of excitations attributed to spinons, provides further evidence for a quantum ice of octupoles governed by a ‘2-plus–2-minus’ rule. Our work identifies Ce 2 Sn 2 O 7 as a unique example of frustrated multipoles forming a ‘hidden’ topological order, thus generalizing observations on quantum spin liquids to multipolar phases that can support novel types of emergent fields and excitations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Splitting of multiple hydrogen molecules by bioinspired diniobium metal complexes: a DFT study

Splitting of molecular hydrogen (H 2 ) into bridging and terminal hydrides is a common step in transition metal chemistry. In this paper, we propose a novel organometallic platform for cleavage of multiple H 2 molecules, which combines metal centers capable of stabilizing multiple oxidation states, and ligands bearing positioned pendant basic groups. Using quantum chemical modeling, we show that low-valent, early transition metal diniobium(II) complexes with diphosphine ligands featuring pendant amines can favorably uptake up to 8 hydrogen atoms, and that the energetics are favored by the formation of intramolecular dihydrogen bonds. This result suggests new possible strategies for the development of hydrogen scavenger molecules that are able to perform reversible splitting of multiple H 2 molecules.

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

Elucidating Photoinduced Processes of Photosystem I Via Multidimensional Electronic and Vibrational Spectroscopies

This project was motivated by an overarching goal to elucidate the mechanism of energy and electron transfer that governs the efficient charge separation in photosystem I (PSI) complexes. PSI is a natural light harvesting complex that drives oxygenic photosynthesis in plants, algae, and cyanobacteria. It uses ~300 tightly packed chlorophylls (Chls) to absorb photons, transfer the excitation energy to the reaction center (RC), and generate a charge separated state with near unity quantum efficiency (QE). A better understanding of the mechanism of energy transfer and charge separation in PSI is required for understanding the high QE of natural light harvesting complexes, and it could lead to the further development of artificial photosynthetic systems for solar energy conversion and modification of light harvesting complexes to improve crop yields. We applied two-dimensional optical spectroscopies to different cyanobacterial photosystem I complexes, including PSI complexes that contain Chl f molecules, to map energy transfer pathways and gain insight into the efficient light harvesting of PSI. We used two-dimensional electronic spectroscopies (2DES) to map energy transfer in Chl a and Chl f containing PSI complexes. To investigate the Chl f PSI complexes, we modified our spectrometer to probe the lower energy states associated with Chl f molecules. We interpreted the 2DES spectra through global analysis procedures to generate maps of energy transfer. We also constructed a two-dimensional electronic vibrational (2DEV) spectrometer that will be used to investigate charge transfer transitions and dynamics within PSI complexes. Measurements were performed on model systems to establish general data analysis procedures for interpreting 2D spectra and gain insight into protein cofactor interactions.

14 SOLAR ENERGY↗
DOE OSTI2023

Pseudorandomness from Subset States

We show it is possible to obtain quantum pseudorandomness and pseudoentanglement from random subset states -- i.e. quantum states which are equal superpositions over (pseudo)random subsets of strings. This answers an open question of Aaronson et al. [arXiv:2211.00747], who devised a similar construction augmented by pseudorandom phases. Our result follows from a direct calculation of the trace distance between t copies of random subset states and the Haar measure, via the representation theory of the symmetric group. We show that the trace distance is negligibly small, as long as the subsets are of an appropriate size which is neither too big nor too small. In particular, we analyze the action of basis permutations on the symmetric subspace, and show that the largest component is described by the Johnson scheme: the double-cosets of the symmetric group S N by the subgroup S t x S N-t . The Gelfand pair property of this setting implies that the matrix eigenbasis coincides with the symmetric group irreducible blocks, with the largest eigenblock asymptotically approaching the Haar average. An immediate corollary of our result is that quantum pseudorandom and pseudoentangled state ensembles do not require relative phases.

Computational Complexity (cs.CC)↗
DOE OSTI2025

Quantum chaos, integrability, and late times in the Krylov basis

Quantum chaotic systems are conjectured to display a spectrum whose fine-grained features (gaps and correlations) are well described by random matrix theory (RMT). We propose and develop a complementary version of this conjecture: quantum chaotic systems display a Lanczos spectrum whose local means and covariances are well described by RMT. To support this proposal, we first demonstrate its validity in examples of chaotic and integrable systems. We then show that for Haar-random initial states in RMTs the mean and covariance of the Lanczos spectrum suffice to produce the full long-time behavior of general survival probabilities including the spectral form factor, as well as the spread complexity. In addition, for initial states with continuous overlap with energy eigenstates, we analytically find the long-time averages of the probabilities of Krylov basis elements in terms of the mean Lanczos spectrum. This analysis suggests a notion of eigenstate complexity, the statistics of which differentiate integrable systems and classes of quantum chaos. Lastly, we clarify the relation between spread complexity and the universality classes of RMT by exploring various values of the Dyson index and Poisson distributed spectra.

Combinatorics↗
DOE OSTI2023

M + (M=Ca, Ba) Cations Bound to Molecular Cavities: A New Strategy for Incorporating Molecular Quantum States into Quantum Information

This project pursued a novel strategy for incorporating multiple qubits per ion into ion-trap based quantum computing (ITQC) involving Ca + and Ba + . By forming molecular complexes of these cations with molecular-scale cages, we hypothesized that molecular energy levels could be incorporated into quantum computing while retaining key properties of the atomic ions intact. We experimented with a variety of molecular cages and found that Na + , K + , Rb + , Ca 2+ , Sr 2+ , and Ba 2+ could be captured and brought into the gas phase efficiently by imbedding them inside [2.2.2]-benzocryptand. IR and UV spectra of these cage complexes are sensitive to the size and charge state of the ion, reporting on the structures and binding properties of the cage complexes. UV photofragmentation of the Ba 2+ -Acetate -1 -BzCrypt complex produces Ba + -BzCrypt, the complex targeted for exploration in the original hypothesis. Follow-on funding is needed to pursue the spectroscopy of this complex as a target for ITQC.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Photonic analog of Mollow triplet with on-chip photon-pair generation in dressed modes

Making analogy with atomic physics is a powerful tool for photonic technology, witnessed by the recent development in topological photonics and non-Hermitian photonics based on parity–time symmetry. The Mollow triplet is a prominent atomic effect with both fundamental and technological importance. Here we demonstrate the analog of the Mollow triplet with quantum photonic systems. Photonic entanglement is generated with spontaneous nonlinear processes in dressed photonic modes, which are introduced through coherent multimode coupling. We further demonstrate the possibility of the photonic system to realize different configurations of dressed states, leading to modification of the Mollow triplet. Our work would enable the investigation of complex atomic processes and the realization of unique quantum functionalities based on photonic systems.

Cui, Chaohan↗
DOE OSTI2023

Quantum error correction from complexity in Brownian SYK

We study the robustness of quantum error correction in a one-parameter ensemble of codes generated by the Brownian SYK model, where the parameter quantifies the encoding complexity. The robustness of error correction by a quantum code is upper bounded by the “mutual purity” of a certain entangled state between the code subspace and environment in the isometric extension of the error channel, where the mutual purity of a density matrix ρAB is the difference $\mathcal{F}$ p ($A : B$) ≡ $\mathrm{T}$r $p^{2}_{AB}$ - $\mathrm{T}$r $p^{2}_{A}$ $\mathrm{T}$r $p^{2}_{B}$. We show that when the encoding complexity is small, the mutual purity is O(1) for the erasure of a small number of qubits (i.e., the encoding is fragile). However, this quantity decays exponentially, becoming O(1/N) for O(log N) encoding complexity. Further, at polynomial encoding complexity, the mutual purity saturates to a plateau of O(e -N ). We also find a hierarchy of complexity scales associated to a tower of subleading contributions to the mutual purity that quantitatively, but not qualitatively, adjust our error correction bound as encoding complexity increases. In the AdS/CFT context, our results suggest that any portion of the entanglement wedge of a general boundary subregion A with sufficiently high encoding complexity is robustly protected against low-rank errors acting on A with no prior access to the encoding map. From the bulk point of view, we expect such bulk degrees of freedom to be causally inaccessible from the region A despite being encoded in it.

1/N expansion↗
DOE OSTI2020

The ghost in the radiation: robust encodings of the black hole interior

We reconsider the black hole firewall puzzle, emphasizing that quantum error-correction, computational complexity, and pseudorandomness are crucial concepts for understanding the black hole interior. We assume that the Hawking radiation emitted by an old black hole is pseudorandom, meaning that it cannot be distinguished from a perfectly thermal state by any efficient quantum computation acting on the radiation alone. We then infer the existence of a subspace of the radiation system which we interpret as an encoding of the black hole interior. This encoded interior is entangled with the late outgoing Hawking quanta emitted by the old black hole, and is inaccessible to computationally bounded observers who are outside the black hole. Specifically, efficient operations acting on the radiation, those with quantum computational complexity polynomial in the entropy of the remaining black hole, commute with a complete set of logical operators acting on the encoded interior, up to corrections which are exponentially small in the entropy. Thus, under our pseudorandomness assumption, the black hole interior is well protected from exterior observers as long as the remaining black hole is macroscopic. On the other hand, if the radiation is not pseudorandom, an exterior observer may be able to create a firewall by applying a polynomial-time quantum computation to the radiation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Probing the Kitaev honeycomb model on a neutral-atom quantum computer

Quantum simulations of many-body systems are among the most promising applications of quantum computers. In particular, models based on strongly correlated fermions are central to our understanding of quantum chemistry and materials problems, and can lead to exotic, topological phases of matter. However, owing to the non-local nature of fermions, such models are challenging to simulate with qubit devices. Here we realize a digital quantum simulation architecture for two-dimensional fermionic systems based on reconfigurable atom arrays. We utilize a fermion-to-qubit mapping based on Kitaev’s model on a honeycomb lattice, in which fermionic statistics are encoded using long-range entangled states. We prepare these states efficiently using measurement and feedforward, realize subsequent fermionic evolution through Floquet engineering with tunable entangling gates interspersed with atom rearrangement, and improve results with built-in error detection. Leveraging this fermion description of the Kitaev spin model, we efficiently prepare topological states across its complex phase diagram and verify the non-Abelian spin-liquid phase by evaluating an odd Chern number. We further explore this two-dimensional fermion system by realizing tunable dynamics and directly probing fermion exchange statistics. Finally, we simulate strong interactions and study the dynamics of the Fermi–Hubbard model on a square lattice. These results pave the way for digital quantum simulations of complex fermionic systems for materials science, chemistry and high-energy physics.

atomic and molecular physics↗
DOE OSTI2025

Enhancing anomalous Hall effect with suppressed ferromagnetism in the SrTiO 3 -confined bilayer heterostructure of ultrathin SrRuO 3 and SrIrO 3

Ferromagnetism is an essential ingredient for anomalous Hall effect. SrRuO 3 is a representative ferromagnetic oxide that exhibits anomalous Hall effect even down to the monolayer confinement limit. Paramagnetic metal SrIrO 3 , on the other hand, becomes an antiferromagnetic insulator when confined to a monolayer. Here, in this study, we show that, by forming a confined bilayer structure of SrRuO 3 and SrIrO 3 monolayers with SrTiO 3 spacers, the anomalous Hall effect is significantly enhanced while the ferromagnetism as well as the perpendicular magnetic anisotropy are suppressed. These effects originate from interfacial Ru–Ir hybridization that modifies the electronic structure in the vicinity of the Fermi level. Our work demonstrates that confined bilayer heterostructure is an useful design for exploring the synergistic combination of interfacial coupling and quantum confinement of complex oxides.

anomalous hall effect↗
DOE OSTI2021

QUBO formulations for training machine learning models

Abstract Training machine learning models on classical computers is usually a time and compute intensive process. With Moore’s law nearing its inevitable end and an ever-increasing demand for large-scale data analysis using machine learning, we must leverage non-conventional computing paradigms like quantum computing to train machine learning models efficiently. Adiabatic quantum computers can approximately solve NP-hard problems, such as the quadratic unconstrained binary optimization (QUBO), faster than classical computers. Since many machine learning problems are also NP-hard, we believe adiabatic quantum computers might be instrumental in training machine learning models efficiently in the post Moore’s law era. In order to solve problems on adiabatic quantum computers, they must be formulated as QUBO problems, which is very challenging. In this paper, we formulate the training problems of three machine learning models—linear regression, support vector machine (SVM) and balanced k-means clustering—as QUBO problems, making them conducive to be trained on adiabatic quantum computers. We also analyze the computational complexities of our formulations and compare them to corresponding state-of-the-art classical approaches. We show that the time and space complexities of our formulations are better (in case of SVM and balanced k-means clustering) or equivalent (in case of linear regression) to their classical counterparts.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Coexistence of Surface Ferromagnetism and a Gapless Topological State in MnBi 2 Te 4

Surface magnetism and its correlation with the electronic structure are critical to understanding the topological surface state in the intrinsic magnetic topological insulator MnBi 2 Te 4 . Here, using static and time resolved angle-resolved photoemission spectroscopy (ARPES), we find a significant ARPES intensity change together with a gap opening on a Rashba-like conduction band. Comparison with a model simulation strongly indicates that the surface magnetism on cleaved MnBi 2 Te 4 is the same as its bulk state. Finally, the inability of surface ferromagnetism to open a gap in the topological surface state uncovers the novel complexity of MnBi 2 Te 4 that may be responsible for the low quantum anomalous Hall temperature of exfoliated MnBi 2 Te 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

An overview of new measurements of flow, chirality and vorticity from STAR experiment

In relativistic heavy-ion collisions, the properties of quark–gluon plasma (QGP) and complex dynamics of multi-scale processes in Quantum Chromodynamics (QCD) are studied by analyzing the final state produced particles in a variety of different ways. In these proceedings, we present an overview of new detailed measurements of flow, chirality and vorticity by the STAR experiment at Relativistic Heavy Ion Collider (RHIC). Furthermore, STAR’s future opportunities for the precision measurements on small systems, fixed-target (FXT) mode, and Beam Energy Scan (BES-II) program are discussed.

Physics↗
DOE OSTI2025

Certifying almost all quantum states with few single-qubit measurements

Certifying that an n -qubit state synthesized in the laboratory is close to a given target state is a fundamental task in quantum information science. However, existing rigorous protocols applicable to general target states have potentially prohibitive resource requirements in the form of either deep quantum circuits or exponentially many single-qubit measurements. Here we prove that almost all n -qubit target states, including those with exponential circuit complexity, can be certified from only O ( n 2 ) single-qubit measurements. Given access to the target state’s amplitudes, our protocol requires only O ( n 3 ) classical computation. This result is established by a technique that relates certification to the mixing time of a random walk. Our protocol has applications for benchmarking quantum systems, for optimizing quantum circuits to generate a desired target state and for learning and verifying neural networks, tensor networks and various other representations of quantum states using only single-qubit measurements. We show that such verified representations can be used to efficiently predict highly non-local properties of a synthesized state that would otherwise require an exponential number of measurements on the state. We demonstrate these applications in numerical experiments with up to 120 qubits and observe an advantage over existing methods such as cross-entropy benchmarking.

information theory and computation↗
DOE OSTI2025

Ansatz-Free Hamiltonian Learning with Heisenberg-Limited Scaling

Learning the unknown interactions that govern a quantum system is crucial for quantum information processing, device benchmarking, and quantum sensing. The problem, known as Hamiltonian learning, is well understood under the assumption that interactions are local, but this assumption may not hold for arbitrary Hamiltonians. Previous methods all require high-order inverse polynomial dependency with precision, unable to surpass the standard quantum limit and reach the gold-standard Heisenberg-limited scaling. Whether Heisenberg-limited Hamiltonian learning is possible without prior assumptions about the interaction structures, a challenge we term ansatz-free Hamiltonian learning , remains an open question. In this work, we present a quantum algorithm to learn arbitrary sparse Hamiltonians without any structure constraints using only black-box queries of the system’s real-time evolution and minimal digital controls to attain Heisenberg-limited scaling in estimation error. Our method is also resilient to state-preparation-and-measurement errors, enhancing its practical feasibility. We numerically demonstrate our ansatz-free protocol for learning physical Hamiltonians and validating analog quantum simulations, benchmarking our performance against the state-of-the-art Heisenberg-limited learning approach. Moreover, we establish a fundamental trade-off between total evolution time and quantum control on learning arbitrary interactions, revealing the intrinsic interplay between controllability and total evolution-time complexity for any learning algorithm. These results pave the way for further exploration into Heisenberg-limited Hamiltonian learning in complex quantum systems under minimal assumptions, potentially enabling new benchmarking and verification protocols.

machine learning↗
DOE OSTI2023

Bridge-Mediated Metal-to-Metal Electron and Hole Transfer in a Supermolecular Dinuclear Complex: A Computational Study Using Quantum Electron–Nuclear Dynamics

Bimetallic electron donor–acceptor complexes can facilitate electron and energy transfer with excellent structural control through synthetic design. In this work, we investigate the photochemical dynamics in a Ru–Cu bimetallic complex after photoexcitation of the Ru-centered charge transfer state. The physical underpinnings of the metal-to-metal directional charge transfer process are unraveled via analyses of the quantum electronic dynamics and electron–nuclear trajectories. Here, the effects of molecular vibrations in the photoexcited state on the charge transfer processes are also analyzed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

State Machine Operation of Complex Systems

SQMS, affiliated with Fermilab, is one of five research centers funded by the DOE dedicated to the development and deployment of advanced quantum computers and sensors. The objective of our research was to devise an experimental design for quantum transduction, with the aim of facilitating the development of a distributed quantum network to connect quantum computers over large distances.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗