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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 739 records · Page 41
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DOE OSTI2026

Zentropy Theory for Transformative Functionalities of Magnetic and Superconducting Materials

The proposed research developed the zentropy theory through applications to complex magnetic materials and superconductors under the hypothesis that the emergent properties of complex magnetic materials and superconductors can be predicted by statistical mechanics of ergodic microstates with their partition functions computed from DFT-predicted free energies. The key objective is to develop approaches to systematically determine the types and number of microstates and the supercell size in DFT-based calculations through convergency of macroscopic functionalities, with the incorporation of our mixed-space approach accounting for the interactions between periodic supercells. In addition to use scientific intuitions to guide the design of important microstates, the key innovation of the proposed research is to integrate the domain knowledge and the material-property-descriptor database (MPDD) with 4 million microstates, which is supported by our deep neural network machine learning models (SIPFENN: structure-informed prediction of formation energy using neural networks) and integrated with our high throughput DFT Tool Kit (DFTTK). For complex magnetic materials, one of the objectives is to develop approaches to calculate short-range ordering from the statistical distribution of each microstate. For superconductors, the divergency of quasiparticle effective mass at a quantum critical point will be investigated, and the superconducting and non-superconducting microstates will be delineated through analysis of electronic band structure, density of states, charge density, and Fermi surface.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Active causal learning for decoding chemical complexities with targeted interventions

Abstract Predicting and enhancing inherent properties based on molecular structures is paramount to design tasks in medicine, materials science, and environmental management. Most of the current machine learning and deep learning approaches have become standard for predictions, but they face challenges when applied across different datasets due to reliance on correlations between molecular representation and target properties. These approaches typically depend on large datasets to capture the diversity within the chemical space, facilitating a more accurate approximation, interpolation, or extrapolation of the chemical behavior of molecules. In our research, we introduce an active learning approach that discerns underlying cause-effect relationships through strategic sampling with the use of a graph loss function. This method identifies the smallest subset of the dataset capable of encoding the most information representative of a much larger chemical space. The identified causal relations are then leveraged to conduct systematic interventions, optimizing the design task within a chemical space that the models have not encountered previously. While our implementation focused on the QM9 quantum-chemical dataset for a specific design task—finding molecules with a large dipole moment—our active causal learning approach, driven by intelligent sampling and interventions, holds potential for broader applications in molecular, materials design and discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Slow spin relaxation in single endohedral fullerene molecules

Well-protected magnetization, tunable quantum states, and long spin-relaxation time are desired for the use of magnetic molecules in spintronics and quantum information technologies. In this work, endohedral fullerene molecules M@C 28 with different transition-metal cores were explored through systematic first-principles calculations and spin dynamics analyses. Many of them have bias-tunable structure, stable magnetization, and sizable magnetic anisotropy energy. Furthermore, some of them may have spin-relaxation time up to several milliseconds for their quantum spin states at high temperature (~10 K) after full consideration of spin-vibration couplings. In conclusion, our results suggest that these M@C 28 provide a rich pool of single-molecule magnets for diverse applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Synthesis and electrical transport properties of superconducting platinum silicide thin films and devices

Here, we evaluate the material characteristics of superconducting platinum silicide (PtSi) thin films as candidate materials for superconducting quantum information devices compatible with silicon technology. These films were synthesized using magnetron sputtering under ultrahigh vacuum conditions, followed by rapid thermal annealing. Polycrystalline PtSi films synthesized by this method have the favorable properties of superconducting critical temperature of 0.95 K and relatively long zero-temperature Ginzburg-Landau coherence length of 76 nm. We further studied coplanar microbridge devices fabricated by electron beam lithography and chlorine-free reactive ion etching, finding that the temperature-dependent critical current density follows the Ginzburg Landau depairing mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Basic Research Needs in Quantum Computing and Networking

Employing quantum mechanical resources in computing, information processing, and networking opens the door to potential exponential advantages over classical counterparts. However, quantifying and realizing such advantages poses extensive scientific and engineering challenges. Department of Energy (DOE) investments have driven steady progress in addressing such challenges. Recently developed quantum algorithms offer asymptotic exponential advantages in speed or accuracy for fundamental scientific problems. These problems include simulating physical systems, solving systems of linear equations, differential equations, and optimization problems. Empirical demonstrations on nascent quantum hardware suggest better performance on contrived computational tasks than classical analogs. However, the requirements for a quantum computer or network to demonstrate an end-to-end rigorously quantifiable performance improvement over classical analogs remains a grand challenge, especially for problems of practical value. In particular, what will be required for quantum technology to ultimately exhibit scalable, rigorous, and transformative performance advantages for practical applications? In July 2023, DOE’s Advanced Scientific Computing Research program in the Office of Science convened the Workshop on Basic Research Needs in Quantum Computing and Networking, where major opportunities and grand challenges were identified. The following five priority research directions (PRDs) were identified as a result of the workshop.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Toward improved quantum simulations and sensing with trapped two-dimensional ion crystals via parametric amplification

Improving coherence is a fundamental challenge in quantum simulation and sensing experiments with trapped ions. Here we discuss, experimentally demonstrate, and estimate the potential impacts of two different protocols that enhance, through motional parametric excitation, the coherent spin-motion coupling of ions obtained with a spin-dependent force. The experiments are performed on two-dimensional crystal arrays of approximately 100 9 ⁢Be + ions confined in a Penning trap. By modulating the trapping potential at close to twice the center-of-mass mode frequency, we squeeze the motional mode and enhance the spin-motion coupling while maintaining spin coherence. With a stroboscopic protocol, we measure 5.4 ± 0.9 dB of motional squeezing below the ground-state motion, from which theory predicts a 10-dB enhancement in the sensitivity for measuring small displacements using a recently demonstrated protocol [K. A. Gilmore et al., Science 373, 673 (2021)]. With a continuous squeezing protocol, we measure and accurately calibrate the parametric coupling strength. Theory suggests this protocol can be used to improve quantum spin squeezing, limited in our system by off-resonant light scatter. Finally, we illustrate numerically the trade-offs between strong parametric amplification and motional dephasing in the form of center-of-mass frequency fluctuations for improving quantum spin squeezing in our setup.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Electronic coherences in nonadiabatic molecular photophysics revealed by time-resolved photoelectron spectroscopy

Significance Time-resolved photoelectron spectroscopy (TRPES) is a promising technique for the study of ultrafast molecular processes, such as the nonadiabatic dynamics taking place at conical intersections. Directly accessing the evolution of the coherences generated at the conical intersection should provide most valuable dynamical information. However, the signals are dominated by background contributions due to state populations, and most theoretical treatments completely neglect the role of the coherences. Here we show that distinguishable signatures of molecular coherences appear in TRPES. These can be recorded using currently available ultrashort pulses and unambiguously extracted at the postprocessing stage. The technique thus provides direct access to nonadiabatic coherence dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Scalable quantum computational science: A perspective from block-encodings and polynomial transformations

Significant developments made in quantum hardware and error correction recently have been driving quantum computing toward practical utility. However, gaps remain between abstract quantum algorithmic development and practical applications in computational sciences. In this perspective article, we propose several properties that scalable quantum computational science methods should possess. We further discuss how block-encodings and polynomial transformations can potentially serve as a unified framework with the desired properties. Recent advancements on these topics are presented, including the construction and assembly of block-encodings, and various generalizations of quantum signal processing (QSP) algorithms to perform polynomial transformations. The scalability of QSP methods on parallel and distributed quantum architectures is also highlighted. Promising applications in simulation and observable estimation in chemistry, physics, and optimization problems are presented. We hope this perspective serves as a gentle introduction to state-of-the-art quantum algorithms for the computational science community and inspires future development of scalable quantum computational science methodologies that bridge theory and practice.

Bayesian inference↗
DOE OSTI2025

qua-libs

Process (state) tomography provides complete information of a quantum system’s evolution(wavefunction) under a potentially noisy channel, from which important metrics such as process or gate (state) fidelities can be determined, which are used to benchmark a system.

Winer, Gal↗
DOE OSTI2021

Imaging Electrons in Two Dimensional Materials (Final report)

Two-dimensional (2D) materials have extraordinary characteristics that offer promising new approaches for science and technology. Electrons in graphene can move ballistically through a sheet, even though it is only a single atom thick. And transition metal dichalcogenide materials can be cleaved into 2D flakes of all types – metals, semiconductors, insulators, magnetic materials, and superconductors. To benefit from these discoveries, the science needs to be understood to transform 2D materials into useful new devices and systems. The evolution in time of atomic scale graphene structures has been studied in time with a transmission electron microscope (TEM), and ballistic transport of electrons in graphene was been imaged using a cooled scanning probe microscope (SPM), as well as electron motion in MoS 2 . Graphene is only one atom thick but is extremely strong, creating the opportunity to fabricate atomic scale structures in the lateral direction. Using an atomic resolution TEM, a suspended sheet of graphene can be shaped by a Si impurity atom on its surface that acts like a chisel to open up apertures, one atom at a time. The electrons in the TEM provide both the chiseling energy and the ability to image the results. Electrons and holes in graphene form a new type of electronic system with conical conduction and valence bands that meet at the Dirac point, with no energy gap. For moderate densities, the carriers form a Fermi liquid with ballistic transport over micron-scale distances. Using a cooled SPM the cyclotron orbit of electrons in graphene has been imaged. In the magnetic focusing regime, electrons leaving a point contact circle around and leave from a second point contact when the cyclotron diameter is equal to the contact spacing. The paths of electrons are focused - they enter at different angles but converge again at the exiting contact. When the SPM tip knocks an electron out of its orbit, an imaging signal is created. The ballistic motion of carriers in graphene opens the way for ballistic devices that manipulate beams of electrons and holes. Our collaborator Gil-Ho Lee, in Philip Kim's group, created a collimating contact by placing zig-zag absorbers on either side of entering electrons. Our cooled SPM was used to image the electron beam and determine its 9-degree halfwidth. By changing the gate voltage, a collimated beam of holes was also created, opening the way for colliding beam experiments. Coherent beams of carriers are desirable for quantum information processing. Via Andreev reflection, superconducting contacts can covert Cooper pairs in a superconductor to an ingoing and outgoing electrons and holes. Using our cooled SPM, Andreev reflection was imaged from a superconducting contact on a graphene device. Magnetic focusing was used to create an incoming beam of electrons and an outgoing beam of holes, detected by a third point contact. The images show a clear transition from normal reflection above the superconducting transition temperature to Andreev reflection as the device is cooled. Transition metal dichalcogenides offer a wide array of materials that can be exfoliated into ultrathin 2D sheets. A cooled SPM can be used to detect quantum dots as well as to image electron flow. The tip charge capacitively couples to electrons on the dot, acting as a gate to tune the dot conductance. Coulomb blockade peaks appear as a bullseye pattern in an SPM image as the tip is raster scanned above the dot. This approach was used to detect quantum dots in a MoS 2 channel as the carrier density was reduced and electrons pooled in low energy points. Through our DOE supported research, cooled SPM imaging has proven to be a very useful tool to uncover the motion of electrons and holes in the new quantum materials graphene and MoS 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Highly skewed current–phase relation in superconductor–topological insulator–superconductor Josephson junctions

Three-dimensional topological insulators (TIs) in proximity with superconductors are expected to exhibit exotic phenomena, such as topological superconductivity (TSC) and Majorana-bound states (MBS), which may have applications in topological quantum computation. In superconductor–TI–superconductor Josephson junctions, the supercurrent versus the phase difference between the superconductors, referred to as the current–phase relation (CPR), reveals important information including the nature of the superconducting transport. Here, we study the induced superconductivity in gate-tunable Josephson junctions (JJs) made from topological insulator BiSbTeSe 2 with superconducting Nb electrodes. We observe highly skewed (non-sinusoidal) CPR in these junctions. The critical current, or the magnitude of the CPR, increases with decreasing temperature down to the lowest accessible temperature ( T ~ 20 mK), revealing the existence of low-energy modes in our junctions. The gate dependence shows that close to the Dirac point the CPR becomes less skewed, indicating the transport is more diffusive, most likely due to the presence of electron/hole puddles and charge inhomogeneity. Our experiments provide strong evidence that superconductivity is induced in the highly ballistic topological surface states (TSS) in our gate-tunable TI-based JJs. Furthermore, the measured CPR is in good agreement with the prediction of a model which calculates the phase-dependent eigenstate energies in our system, considering the finite width of the electrodes, as well as the TSS wave functions extending over the entire circumference of the TI.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ab initio many-fermion structure calculations on a quantum computer

To overcome the limitations of existing algorithms for solving self-bound quantum many-body problems—such as those encountered in nuclear and particle physics—that access only a restricted subset of energy levels and provide limited structural information, we introduce and demonstrate a novel quantum-classical approach capable of resolving the complete bound-state spectrum. This method also provides the total angular momentum 𝐽 associated with each eigenstate. Here, our approach is based on expressing the Hamiltonian in second-quantized form within a novel input model combined with a scan scheme, enabling broad applicability to configuration-interaction calculations across diverse fields. We apply this hybrid method to compute, for the first time, the bound-state spectrum together with corresponding 𝐽 values of 20 O using a realistic strong-interaction Hamiltonian. Our approach applies to hadron spectra and 𝐽 values solved in the relativistic basis light-front quantization approach.

Du, Weijie [Chinese Academy of Sciences (CAS), Lan↗
DOE OSTI2023

Spin wavepackets in the Kagome ferromagnet Fe 3 Sn 2 : Propagation and precursors

The propagation of spin waves in magnetically ordered systems has emerged as a potential means to shuttle quantum information over large distances. Conventionally, the arrival time of a spin wavepacket at a distance, d , is assumed to be determined by its group velocity, v g . Here, we report time-resolved optical measurements of wavepacket propagation in the Kagome ferromagnet Fe 3 Sn 2 that demonstrate the arrival of spin information at times significantly less than d / v g . We show that this spin wave “precursor” originates from the interaction of light with the unusual spectrum of magnetostatic modes in Fe 3 Sn 2 . Related effects may have far-reaching consequences toward realizing long-range, ultrafast spin wave transport in both ferromagnetic and antiferromagnetic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Entanglement phase transitions in random stabilizer tensor networks

Here we explore a class of random tensor network models with “stabilizer” local tensors which we name random stabilizer tensor networks (RSTNs). For RSTNs defined on a two-dimensional square lattice, we perform extensive numerical studies of entanglement phase transitions between volume-law and area-law entangled phases of the one-dimensional boundary states. These transitions occur when either (a) the bond dimension D of the constituent tensors is varied or (b) the tensor network is subject to random breaking of bulk bonds, implemented by forced measurements. In the absence of broken bonds, we find that the RSTN supports a volume-law entangled boundary state with bond dimension D ≥ 3 where D is a prime number, and an area-law entangled boundary state for D = 2. Upon breaking bonds at random in the bulk with probability p, there exists a critical measurement rate p c for each D ≥ 3 above which the boundary state becomes area-law entangled. To explore the conformal invariance at these entanglement transitions for different prime D, we consider tensor networks on a finite rectangular geometry with a variety of boundary conditions, and extract universal operator scaling dimensions via extensive numerical calculations of the entanglement entropy, mutual information, and mutual negativity at their respective critical points. Our results at large D approach known universal data of percolation conformal field theory, while showing clear discrepancies at smaller D, suggesting a distinct entanglement transition universality class for each prime D. We further study universal entanglement properties in the volume-law phase and demonstrate quantitative agreement with the recently proposed description in terms of a directed polymer in a random environment.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Importance of nuclear quantum effects on the hydration of chloride ion

Path-integral ab initio molecular dynamics (PI-AIMD) calculations have been employed to probe the nature of chloride ion solvation in aqueous solution. Nuclear quantum effects (NQEs) are shown to weaken hydrogen bonding between the chloride anion and the solvation shell of water molecules. As a consequence, the disruptive effect of the anion on the solvent water structure is significantly reduced compared to what is found in the absence of NQEs. Additionally, the chloride hydration structure obtained from PI-AIMD agrees well with information extracted from neutron scattering data. In particular, the observed satellite peak in the hydrogen-chloride-hydrogen triple angular distribution serves as a clear signature of NQEs. The present results suggest that NQEs are likely to play a crucial role in determining the structure of saline solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Highly accurate and constrained density functional obtained with differentiable programming

Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain a highly accurate neural network–based exchange and correlation (XC) functional of the electronic density. The functional is optimized using information on both energy and density while exact constraints are enforced through an appropriate neural network architecture. Here we evaluate our model against different families of XC approximations and show that at the meta-GGA level our functional exhibits unprecedented accuracy for both energy and density predictions. For nonempirical functionals, there is a strong linear correlation between energy and density errors. We use this correlation to define an XC functional quality metric that includes both energy and density errors, leading to an improved way to rank different approximations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The Fuzzball Paradigm

We describe the puzzles that arise in the quantum theory of black holes, and explain how they are resolved in string theory. We review how the Bekenstein entropy is obtained through the count of brane bound states. We describe the fuzzball construction of black hole microstates. These states have no horizon and radiate from their surface like a normal body, so there is no information puzzle. We explain how the semiclassical approximation is violated in gravitational collapse even though curvatures are low at the classical horizon. This violation happens because the collapse leads to a stretching of space that is {\it fast}: light does not have time to travel across the collapsing region to establish the `vecro' correlations needed in the quantum gravitational vacuum. These vecro correlations arise from the existence of virtual fuzzball fluctuations in the gravitational vacuum, and are significant because of the large degeneracy of fuzzball states implied by the Bekenstein entropy. It is plausible that similar effects of fast expansion may be responsible for effects like dark energy and the Early Dark Energy postulated to explain the Hubble tension.

FOS: Physical sciences↗