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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Holographic Quantum Simulation of Strongly Correlated Electron Systems

The project aimed to demonstrate a new holographic quantum simulation approach and co‐ designed quantum hardware to tackle three specific problems that fall within the broad umbrella of unraveling the physics of strongly correlated electron systems (SCES). These tasks were: (1) holographic preparation of ground‐ and thermal‐ states of correlated magnetic and electronic systems including quasi‐2d frustrated‐spin, Fermi‐Hubbard, and fractional quantum Hall (FQH) systems, (2) holographic‐simulation of long‐time out‐of‐equilibrium dynamics and (3) holographic analogs of embedding methods such as dynamical mean‐ field theory (DMFT) and density‐matrix embedding theory (DMET) to solve systems with complex structure or long‐range interactions. These tasks are prototypes for the kinds of material simulation problems of interest to BES, such as the simulation of multiferroic materials, perovskite photovoltaics and high‐temperature superconductors, that tax the capabilities of the most powerful classical supercomputers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Quantum Computing Algorithms and Applications for Coherent and Strongly Correlated Chemical Systems

This project advanced quantum algorithms, quantum information theory, strongly correlated electronic structure methods, molecular quantum materials, and exciton transport imaging in coherent condensed phase systems. Across the award period, the team developed new methods for open-quantum-system simulation, Hamiltonian learning, state tomography, reduced-density-matrix and contracted-quantum eigensolver approaches, and quantum diagnostics for device capability and openness.

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

Energy storage and coherence in closed and open quantum batteries

We study the role of coherence in closed and open quantum batteries. We obtain upper bounds to the work performed or energy exchanged by both closed and open quantum batteries in terms of coherence. Specifically, we show that the energy storage can be bounded by the Hilbert-Schmidt coherence of the density matrix in the spectral basis of the unitary operator that encodes the evolution of the battery. We also show that an analogous bound can be obtained in terms of the battery's Hamiltonian coherence in the basis of the unitary operator by evaluating their commutator. We apply these bounds to a 4-state quantum system and the anisotropic XY Ising model in the closed system case, and the Spin-Boson model in the open case.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Pulse-level noisy quantum circuits with QuTiP

The study of the impact of noise on quantum circuits is especially relevant to guide the progress of Noisy Intermediate-Scale Quantum (NISQ) computing. In this paper, we address the pulse-level simulation of noisy quantum circuits with the Quantum Toolbox in Python (QuTiP). We introduce new tools in qutip-qip, QuTiP's quantum information processing package. These tools simulate quantum circuits at the pulse level, leveraging QuTiP's quantum dynamics solvers and control optimization features. We show how quantum circuits can be compiled on simulated processors, with control pulses acting on a target Hamiltonian that describes the unitary evolution of the physical qubits. Various types of noise can be introduced based on the physical model, e.g., by simulating the Lindblad density-matrix dynamics or Monte Carlo quantum trajectories. In particular, the user can define environment-induced decoherence at the processor level and include noise simulation at the level of control pulses. We illustrate how the Deutsch-Jozsa algorithm is compiled and executed on a superconducting-qubit-based processor, on a spin-chain-based processor and using control optimization algorithms. We also show how to easily reproduce experimental results on cross-talk noise in an ion-based processor, and how a Ramsey experiment can be modeled with Lindblad dynamics. Finally, we illustrate how to integrate these features with other software frameworks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Randomized measurement protocols for lattice gauge theories

Randomized measurement protocols, including classical shadows, entanglement tomography, and randomized benchmarking are powerful techniques to estimate observables, perform state tomography, or extract the entanglement properties of quantum states. While unraveling the intricate structure of quantum states is generally difficult and resource-intensive, quantum systems in nature are often tightly constrained by symmetries. Furthermore, this can be leveraged by the symmetry-conscious randomized measurement schemes we propose, yielding clear advantages over symmetry-blind randomization such as reducing measurement costs, enabling symmetry-based error mitigation in experiments, allowing differentiated measurement of (lattice) gauge theory entanglement structure, and, potentially, the verification of topologically ordered states in existing and near-term experiments. Crucially, unlike symmetry-blind randomized measurement protocols, these latter tasks can be performed without relearning symmetries via full reconstruction of the density matrix.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Evolution of Bose–Einstein condensate systems beyond the Gross–Pitaevskii equation

While many phenomena in cold atoms and other Bose–Einstein condensate (BEC) systems are often described using the mean-field approaches, understanding the kinetics of BECs requires the inclusion of particle scattering via the collision integral of the quantum Boltzmann equation. A rigorous approach for many problems in the dynamics of the BEC, such as the nucleation of the condensate or the decay of the persistent current, requires, in the presence of factors making a symmetry breaking possible, considering collisions with thermal atoms via the collision integral. These collisions permit the emergence of vorticity or other signatures of long-range order in the nucleation of the BEC or the transfer of angular momentum to thermal atoms in the decay of persistent current, due to corresponding terms in system Hamiltonians. Here, we also discuss the kinetics of spin–orbit-coupled BEC. The kinetic equation for the particle spin density matrix is derived. Numerical simulations demonstrate significant effects of the collision integral on the dynamics of the spin–orbit-coupled BEC upon quenching of the Raman coupling that generates synthetic electric and magnetic fields.

Bose–Einstein condensation↗
DOE OSTI2022

Photoluminescence of Cis-Polyacetylene Semiconductor Material

Photoluminescence (PL) is one of the key experimental characterizations of optoelectronic materials, including conjugated polymers (CPs). In this study, a simplified model of an undoped cis-polyacetylene (cis-PA) oligomer was selected and used to explain the mechanism of photoluminescence (PL) of the CPs. Using a combination of the ab initio electronic structure and a time-dependent density matrix methodology, the photo-induced time-dependent excited state dynamics were computed. We explored the phonon-induced relaxation of the photoexcited state for a single oligomer of cis-PA. Here, the dissipative Redfield equation of the motion was used to compute the dissipative excited state dynamics of electronic degrees of freedom. This equation used the nonadiabatic couplings as parameters. The computed excited state dynamics showed that the relaxation rate of the electron is faster than the relaxation rate of the hole. The dissipative excited-state dynamics were combined with radiative recombination channels to predict the PL spectrum. The simulated results showed that the absorption and emission spectra both have a similar transition. The main result is that the computed PL spectrum demonstrates two mechanisms of light emission originating from (i) the inter-band transitions, corresponding to the same range of transition energies as the absorption spectrum and (ii) intra-band transitions not available in the absorption spectra. However, the dissipative Redfield equation of the motion was used to compute the electronic degrees of freedom of the nonadiabatic couplings, which helped to process the time propagation of the excited dynamic state. This excited dynamic state shows that the relaxation rate of the electron is faster than the relaxation rate of the hole, which can be used for improving organic semiconductor materials for photovoltaic and LED applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

On the Stark Effect of the O I 777-nm Triplet in Plasma and Laser Fields

The O I 777-nm triplet transition is often used for plasma density diagnostics. It is also employed in nonlinear optics setups for producing quasi-comb structures when pumped by a near-resonant laser field. Here, we apply computer simulations to situations of the radiating atom subjected to the plasma microfields, laser fields, and both perturbations together. Our results, in particular, resolve a controversy related to the spectral line anomalously broadened in some laser-produced plasmas. The importance of using time-dependent density matrix is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Polarization Dependent Excitation and High Harmonic Generation from Intense Mid-IR Laser Pulses in ZnO

The generation of high order harmonics from femtosecond mid-IR laser pulses in ZnO has shown great potential to reveal new insight into the ultrafast electron dynamics on a few femtosecond timescale. In this work we report on the experimental investigation of photoluminescence and high-order harmonic generation (HHG) in a ZnO single crystal and polycrystalline thin film irradiated with intense femtosecond mid-IR laser pulses. The ellipticity dependence of the HHG process is experimentally studied up to the 17th harmonic order for various driving laser wavelengths in the spectral range 3–4 µm. Interband Zener tunneling is found to exhibit a significant excitation efficiency drop for circularly polarized strong-field pump pulses. For higher harmonics with energies larger than the bandgap, the measured ellipticity dependence can be quantitatively described by numerical simulations based on the density matrix equations. The ellipticity dependence of the below and above ZnO band gap harmonics as a function of the laser wavelength provides an efficient method for distinguishing the dominant HHG mechanism for different harmonic orders.

tunneling excitation↗
DOE OSTI2025

Bottomonium suppression in pNRQCD and open quantum system approach

By employing the potential non-relativistic quantum chromodynamics (pNRQCD) effective field theory within an open quantum system framework, we derive a Lindblad equation governing the evolution of the heavy-quarkonium reduced density matrix, accurate to next-to-leading order (NLO) in the ratio of the state's binding energy to the medium's temperature [1]. The derived NLO Lindblad equation provides a more reliable description of heavy-quarkonium evolution in the quark-gluon plasma at low temperatures compared to the leading-order truncation. For phenomenological applications, we numerically solve this equation using the quantum trajectories algorithm. By averaging over Monte Carlo-sampled quantum jumps, we obtain solutions without truncation in the angular momentum quantum number of the considered states. Our analysis highlights the importance of quantum jumps in the nonequilibrium evolution of bottomonium states within the quark-gluon plasma [2]. Additionally, we demonstrate that the quantum regeneration of singlet states from octet configurations is essential to explain experimental observations of bottomonium suppression. The heavy-quarkonium transport coefficients used in our study align with recent lattice QCD determinations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Ab Initio Many Body Quantum Embedding and Local Correlation in Crystalline Materials using Interpolative Separable Density Fitting

We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which reduces the scaling of the calculations to only linear with the number of k-points. Employing this methodology, we compute correlated ground-state coupled cluster energies within density matrix embedding and local natural orbital correlation frameworks for both weakly and strongly correlated solids, using up to 1000 k-points. By extrapolating the local correlation domains and k-point sampling we further obtain estimates of the full coupled cluster with singles, doubles, and perturbative triples ground-state energies in the thermodynamic limit.

Chemical Physics (physics.chem-ph)↗
DOE OSTI2026

A Dipolar Chiral Spin Liquid on the Breathed Kagome Lattice

Continuous control over lattice geometry, when combined with long-range interactions, offers a powerful yet underexplored tool to generate highly frustrated quantum spin systems. By considering long-range dipolar antiferromagnetic interactions on a breathed Kagome lattice, we demonstrate how these tools can be leveraged to stabilize a chiral spin liquid. We support this prediction with large-scale density-matrix renormalization group calculations and explore the surrounding phase diagram, identifying a route to adiabatic preparation via a locally varying magnetic field. At the same time, we identify the relevant low-energy degrees of freedom in each unit cell, providing a complementary language to study the chiral spin liquid. Finally, we carefully analyze its stability and signatures in finite-sized clusters, proposing direct, experimentally viable measurements of the chiral edge mode in both Rydberg atom and ultracold polar molecule arrays.

Machado↗
DOE OSTI2022

Hadron spectroscopy of pseudoscalar and vector meson photoproduction using linearly polarised photons at CLAS

The field of hadron spectroscopy is informed by experiments which study excited states of the nucleon by detecting the decay products following excitation with a hadronic, leptonic or electromagnetic probe. Experiments using a polarised beam of photons provide an important contribution to the world data. This thesis describes the analysis of data from one such experiment, the CEBAF Large Acceptance Spectrometer at Jefferson Laboratory, Virginia, USA. In the experiment, an incident beam of electrons passes through a diamond radiator producing a linearly polarised photon beam of energy from 1.1 to 2.1 GeV on a liquid hydrogen target. The analysis method and results for two reaction channels are presented. In the first analysis, the polarisation observables {?, P, T, Ox, Oz} for the reaction ??? p ? K0 S ?+ are extracted simultaneously using likelihood sampling with Markov-Chain Monte-Carlo. The results are presented as angular distributions (cos ?K0S) for bins in photon energy E? for a total of 21 bins. The values extracted for T , Ox and Oz are a first measurement of these quantities for this reaction and the beam asymmetry (?) measurement supplements the one previous measurement for this quantity and extends the energy range over which it has been extracted. The measurement of the recoil polarisation, P, is consistent with previous measurements. In a second analysis, the spin density matrix elements (SDMEs) for ? p ? p ? are extracted using similar analysis techniques. The results are presented as angular distributions (cos ?? ) for bins in photon energy E? for a total of 24 bins. This work is the first to extract all nine SDMEs for the full angular range of the ? meson production. A comparison is made to the predictions of the Vector Meson Dominance (VMD) model and the results provide evidence for contributing processes other than VMD, particularly at more backward angles of the ? meson production. The data also indicate non-helicity conserving process in both the s-channel and the t-channel. The results from the first analysis have been passed to the Juelich-Bonn theory group and the effect of including the new data within their dynamical coupled channel model is described. Several nucleon resonances are affected and the impact on the pole positions, widths and photon decay amplitudes of the affected resonances is described.

Clark, Louise↗
DOE OSTI2024

Photoproduction of K0K0-bar with the GlueX Experiment

In this dissertation, we study photoproduction of K0 ?K 0 through the KSKLp and KSKSp ?nal states with the GlueX Phase-I (GlueX-I) data set. We measure the spin-density matrix elements (SDMEs) and di?erential cross section of ?(1020) ! KSKL to better understand photoproduction of light vector mesons. A mass independent Partial Wave Analysis (PWA) of the KSKL and KSKS meson spectrum below 2 GeV is also undertaken to study the meson spectrum with JPC = even++ and odd??. The ?(1020) di?erential cross section is measured at E = 8:2 ? 8:8 GeV and ?t = 0:15 ? 1:00 GeV2. The di?erential cross section is well described by an exponential decay with slope 4:44?0:01 GeV?2 and the integrated cross section is determined to be 295:7?0:4 nb, only statistical uncertainties are quoted. Both measurements are consistent and far more precise than the previous measurement by Ballam et al. [1]. The ?(1020) SDMEs were measured in nine bins of ?t in the same range. At low ?t, we ?nd the data were consistent with s-channel helicity conservation, SCHC, i. e. the only non-zero SDMEs were ?1 1?1 = ?Im(?2 1?1) = 1=2. At higher ?t, the SDMEs deviate from SCHC and the measurements indicate this is due to natural parity exchange since we observe that the SDMEs are consistent with zero unnatural exchange. We also ?find that the contribution from helicity double-flip amplitudes is consistent with zero. The measured SDMEs are in poor agreement with theoretical predictions put forward by JPAC [35]. These measurements will serve as input to re?ne models of production processes, which will be essential for the interpretation of possible signals of exotic mesons in GlueX. Analysis of the spectrum above the ?(1020) indicates the presence of at least three particles at ? 1:50, ? 1:75, and 2:20 GeV. We employ simple parametrizations of the resonance line shape based on relativistic Breit-Wigner functions considering cases with and without interference. The resonance at ? 1:50 GeV is not identifi?ed as any specifi?c resonance, but could be due to interference between the ?(1450) and !(1420). Our models favor the resonance at ~1:75 GeV as the X(1750) rather than the ?(1680). We ?find that introducing a third Breit-Winger into the models improves the ?t quality with the ?2/ndf going from 1.75 to 1.59 and 1.41 to 1.18 for models without and with interference respectively. A PWA of the KSKL spectrum indicates that the spectrum is consistent with exclusively spin-1 contribution up to ? 1:6 GeV. Above ? 1:6 GeV we ?find evidence for a small spin-3 contribution. We also ?nd that the spectrum predominantly positive reflectivity up to ? 1:6 GeV, after which the spectrum becomes a nearly equal mix of both. The KSKS system shows a rich spectrum with multiple resonance structures but is more statistically limited than the KSKL system. Modelling the line shape we ?find evidence at greater than 10? level in favor of a resonance at ? 1:75 GeV. The model parameters suggest this resonance is the f0(1710). The PWA of the KSKS system was inconclusive. However, using a small set of amplitudes suggests that the spin-2 contribution to the spectrum is primarily in the range 1:2?1:6 GeV, where f2(1270), a2(1320) and f02 (1525) are expected.

Linera, Gabriel Rodriguez↗
DOE OSTI2022

The exact exchange–correlation potential in time-dependent density functional theory: Choreographing electrons with steps and peaks

The time-dependent exchange–correlation potential has the unusual task of directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for its structure, especially in the non-perturbative regime, leading to step and peak features that cannot be captured by bootstrapping any ground-state functional approximation. Here, we review what has been learned about these features in the exact exchange–correlation potential of time-dependent density functional theory in the past decade or so and implications for the performance of simulations when electrons are driven far from any ground state.

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

Low-velocity impact resistance and failure characteristics of all thermoplastic woven polymer-fiber-reinforced plastic composites

This study addresses the impact performances of recyclable composites made of all thermoplastic polymer-fiber-reinforced plastics (PFRPs), where the reinforcing fibers and matrix are made of thermoplastic polymers. Three woven PFRPs systems were evaluated, including polypropylene fibers, polypropylene matrix, and high-density polyethylene matrix. In low-velocity impact scenario with an impactor speed of less than 6 m/s, our results demonstrate the energy absorption capabilities of the flat laminate PFRPs compared to woven carbon fiber-reinforced plastics (CFRPs) and aluminum alloy 5052. For the systems studied, the PFRPs can reach the specific energy absorption 89% to 115% of the CFRPs. Even compared with the aluminum alloy 5052, the PFRPs can reach up to 97%. We investigate the failure morphologies of the PFRPs using X-ray µCT scans. They reveal the PFRPs’ unique ductile failure morphologies compared to common CFRPs. In addition, we heal the perforated region in the PFRPs by applying the manufacturing process identical to the initial curing process. The healed panels are perforated again, and they recovered 30% to 38% of their original specific energy absorption, a recovery not achievable with CFRPs. This study provides valuable experimental results, and concrete insights into the potential applications of recyclable PFRPs in various engineering fields. It emphasizes their excellent energy-absorbing capability and repairability.

CFRPs↗
DOE OSTI2023

Fission gas retention of densely packed uranium carbonitride tristructural-isotropic fuel particles in a 3D printed SiC matrix

The Transformational Challenge Reactor (TCR) fuel form was designed to contain large, densely packed uranium carbonitride (UCN) tristructural-isotropic (TRISO) fuel particles within a 3D printed SiC matrix, increasing the uranium density compared to conventional TRISO fuel forms and offering full geometric freedom for core design. Here, this work summarizes initial low-burnup, high-power irradiation testing of TCR fuel materials, including loose UCN TRISO particles and integral fuel compacts with ~55% TRISO particles by volume, to evaluate fission gas retention. Fission gasses were fully retained in all loose particle tests and in integral compacts irradiated at low (<250 °C) surface temperatures. Initial testing at higher (~700–750 °C) fuel surface temperatures showed fission gas release (FGR) and complete fracture of three compacts, but no FGR was observed in later high temperature tests (~300–750 °C) of both fueled compacts and loose TRISO particles. Calculated thermal stresses in the failed compacts were far less than the measured strength of the SiC matrix and the stresses in some failed compacts were less than those in compacts that did not show FGR. Thermal stress-induced matrix cracks also would not cause complete fracture because the tensile stresses transition to compression in the higher temperature regions. Therefore, fuel failure was likely not caused by thermal stresses and may have been related to leakage currents from the electrical heaters and erratic fuel surface temperatures that were only observed in the test for which failure was observed. In any case, the matrix cracks propagated through the coatings of TRISO particles located in the high-density matrix regions on the peripheries of the compacts, resulting in measurable fission gas release. The discussion focuses on the importance of understanding matrix density distributions and the particle-matrix interface properties to prevent matrix cracks from causing TRISO particle failures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Comparison between explicit and implicit discretization strategies for a dissipative thermal environment

We investigate strategies for simulating open quantum systems coupled to dissipative baths by comparing explicit wave function-based discretization [via multi-layer multi-configuration time-dependent Hartree (ML-MCTDH)] and the implicit density matrix-based master equation method [via tree tensor network hierarchical equations of motion (TTN-HEOM)]. For dissipative baths characterized by exponentially decaying bath correlation functions, the implicit discretization approach of HEOM—rooted in bath correlation function decompositions—proves significantly more efficient than explicit discretization of the bath into discrete harmonic modes. Explicit methods, like ML-MCTDH, require extensive mode discretization to approximate continuum baths, leading to computational bottlenecks. Case studies for two-level systems and a Fenna–Matthews–Olson complex model highlight TTN-HEOM’s superiority in capturing dissipative dynamics with relaxations with a minimal number of auxiliary modes, while the explicit methods are as exact as the HEOM in pure dephasing regimes. This comparison is enabled by the TENSO package, which has both ML-MCTDH and TTN-HEOM implemented using the same computational structure and propagation strategy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗