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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Electromagnetic coupling in tight-binding models for strongly correlated light and matter

In this work, we discuss the construction of low-energy tight-binding Hamiltonians for condensed-matter systems with a strong coupling to the quantum electromagnetic field. Such Hamiltonians can be obtained by projecting the continuum theory on a given set of Wannier orbitals. However, different representations of the continuum theory lead to different low-energy formulations because different representations may entangle light and matter, transforming orbitals into light-matter hybrid states before the projection. In particular, a multicenter Power-Zienau-Woolley transformation yields a dipolar Hamiltonian which incorporates the light-matter coupling via both Peierls phases and a polarization density. We compare this dipolar gauge Hamiltonian and the straightforward Coulomb gauge Hamiltonian for a one-dimensional solid to describe subcycle light-driven electronic motion in the semiclassical limit and a coupling of the solid to a quantized cavity mode which renormalizes the band-structure into electron-polariton bands. Both descriptions yield the same result when many bands are taken into account but the dipolar Hamiltonian is more accurate when the model is restricted to few electronic bands, while the Coulomb Hamiltonian requires fewer electromagnetic modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Orbital selective Kondo effect in heavy fermion superconductor UTe2

Abstract Heavy fermion systems emerge from the collective Kondo effect, and their superconductivity can serve as a promising platform for realizing next-generation quantum technologies. However, it has been a great challenge to explore many-body effects in heavy fermion systems with ab-initio approaches. We computed the electronic structure of UTe 2 without purposive judgements, such as intentional selection of on-site Coulomb interaction and disregarding spin-orbit coupling. We show that U-5 f electrons are highly localized in the paramagnetic normal state, giving rise to the Kondo effect. It is also found that the hybridization between U-5 f and U-6 d predominantly in the orthorhombic a b -plane is responsible for the high-temperature Kondo effect. In contrast, the hybridization between U-5 f and Te-5 p along the c -axis manifests the Kondo scattering at a much lower temperature, which could be responsible for the low-temperature upturn of the c -axis resistivity. Our results show that the electron correlation in UTe 2 is orbital selective, which naturally elucidates the recent experimental observations of anomalous temperature dependence of resistivity. Furthermore, we suggest that the Kondo effect is suppressed at high pressure owing to weak localization of magnetic moments, which results from enhanced U-5 f electron hopping. Our discovery provides significant insight toward understanding anisotropic quantum behavior including selective re-entrant superconductivity in heavy fermion UTe 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Quantum simulation of an exotic quantum critical point in a two-site charge Kondo circuit

Tuning a material to the cusp between two distinct ground states can produce physical properties that are unlike those in either of the neighbouring phases. Advances in the fabrication and control of quantum systems have raised the tantalizing prospect of artificial quantum simulators that can capture such behaviour. A tunable array of coupled qubits should have an appropriately rich phase diagram, but realizing such a system with either tunnel-coupled semiconductor quantum dots or metal nanostructures has proven difficult. The challenge for scaling up to clusters or lattices is to ensure that each element behaves essentially identically and that the coupling between elements is uniform, while also maintaining tunability of the interactions. Here we study a nanoelectronic circuit comprising two coupled hybrid metal–semiconductor islands, combining the strengths of both materials to form a potentially scalable platform. The semiconductor component allows for controllable inter-site couplings at quantum point contacts, while the metal component’s effective continuum of states means that different sites can be made equivalent by tuning local potentials. The couplings afforded by this architecture can realize an unusual quantum critical point resulting from frustrated Kondo interactions. In this study, the observed critical behaviour matches theoretical predictions, verifying the success of our experimental quantum simulation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electronic structure, magnetic properties, and pairing tendencies of the copper-based honeycomb lattice Na 2 Cu 2 TeO 6

Spin-1/2 chains with alternating antiferromagnetic (AFM) and ferromagnetic (FM) couplings have attracted considerable interest due to the topological character of their spin excitations. Here, using density functional theory and density-matrix renormalization-group (DMRG) methods, we have systematically studied the dimerized chain system Na 2 Cu 2 TeO 6 with a d 9 electronic configuration. Near the Fermi level, in the nonmagnetic phase the dominant states are mainly contributed by the Cu 3d x 2 -y 2 orbitals highly hybridized with the O 2p orbitals, leading to an “effective” single-orbital low-energy model. By calculating the relevant hoping amplitudes, we explain the size and sign of the exchange interactions in Na 2 Cu 2 TeO 6 . In addition, a single-orbital Hubbard model is constructed for this dimerized chain system where the quantum fluctuations are taken into account. Both AFM and FM couplings (leading to an ↑|-|↓-|↓-↑| state) along the chain were found in our DMRG and Lanczos calculations, in agreement with density functional theory and neutron-scattering results. The hole pairing binding energy ΔE is predicted to be negative at Hubbard U~ 11eV, suggesting incipient pairing tendencies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Is the Matrix Completion of Reduced Density Matrices Unique?

Reduced density matrices are central to describing observables in many-body quantum systems. In electronic structure theory, the two-particle reduced density matrix (2-RDM) suffices to determine the energy and other key properties. Recent work has used matrix completion, leveraging the low-rank structure of RDMs and approximate theoretical models, to reconstruct the 2-RDM from partial data and thus reduce the computational cost. However, matrix completion is, in general, an under-determined problem. Revisiting Rosina’s theorem (Rosina, M. Queen’s Papers on Pure and Applied Mathematics , 1968, No. 11, 369), we here show that the matrix completion is unique under certain conditions, identifying the subset of 2-RDM elements that enables its exact reconstruction from incomplete information. Building on this, we introduce a hybrid quantum–stochastic algorithm that achieves exact matrix completion, demonstrated through applications to the Fermi–Hubbard model.

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

Electronic-grade epitaxial (111) KTaO 3 heterostructures

KTaO 3 heterostructures have recently attracted attention as model systems to study the interplay of quantum paraelectricity, spin-orbit coupling, and superconductivity. However, the high and low vapor pressures of potassium and tantalum present processing challenges to creating heterostructure interfaces clean enough to reveal the intrinsic quantum properties. Here, we report superconducting heterostructures based on high-quality epitaxial (111) KTaO 3 thin films using an adsorption-controlled hybrid PLD to overcome the vapor pressure mismatch. Electrical and structural characterizations reveal that the higher-quality heterostructure interface between amorphous LaAlO 3 and KTaO 3 thin films supports a two-dimensional electron gas with substantially higher electron mobility, superconducting transition temperature, and critical current density than that in bulk single-crystal KTaO 3 -based heterostructures. Our hybrid approach may enable epitaxial growth of other alkali metal–based oxides that lie beyond the capabilities of conventional methods.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Novel frequency tunable systems for superconducting cavities (Abbreviated Report)

Ultra-low loss microwave resonant cavities are the backbone of quantum information science (QIS) and axion/dark matter detection (ADMX), but one of the challenges in developing 3D cavity systems has been finding a tuning mechanism that does not drastically reduce the cavity quality factor (Q) but still provides a large operating bandwidth. To alleviate this limitation, we proposed to fabricate a high-Q, 3D microwave cavity with an integrated hybrid mechanical/electrical tuning scheme to achieve both coarse and rapid fine tuning. We implemented two tuning schemes: one using a shift in kinetic inductance and one utilizing mechanical motion. We found that the kinetic inductance method did not yield any tunability in the cavity mode, but the mechanical adjustment successfully moved the cavity resonance. The quality factors obtained were lower than originally proposed, but there is potential to improve the design on further iterations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Simulating topological quantum gates in two-dimensional magnet-superconductor hybrid structures

The creation of topological quantum gates using Majorana zero modes—an outstanding problem in the field of topological quantum computing—relies on our ability to control the braiding process in time and space. Here, we propose two-dimensional magnet-superconductor hybrid structures as a new platformfor the successful implementation of topologically protected √σ z -, σ z - and σ x -quantum gates using Majorana zero modes. Employing a novel theoretical formalism to compute the full timedependent many-body wave-function and utilizing a braiding protocol motivated by recent advances in electron-spin-resonance techniques we simulate quantum gates in 2D systems up to 600 sites, on timescales from a few femto- to nanoseconds. We demonstrate that the braiding process can be visualized in time and space by computing the non-equilibrium local density of states, which is proportional to the time-dependent differential conductance measured in scanning tunneling spectroscopy experiments, allowing us to directly image Majorana world lines.

Superconducting properties and materials↗
DOE OSTI2023

Hot Carrier Dynamics in Low-Dimensional Systems

This program aimed on a fundamental level to understand the nature of hot carrier transport and thermalization in both hybrid metal halide perovskites and type-II inorganic semiconductors; as well as, to assess the role of confinement, electron phonon interactions, and the dynamic nature of these systems under external perturbations.

14 SOLAR ENERGY↗
DOE OSTI2021

Entanglement rearrangement in self-consistent nuclear structure calculations

Background: Entanglement plays a central role in a diverse array of increasingly important research areas, including quantum computation, simulation, measurement, sensing, and communication. Extensive suites of investigations have been performed to better understand entanglement in atomic and molecular quantum many-body systems, while the exploration of entanglement in the structure of nuclei and their reactions is presently in its infancy. Purpose: The goal of this work is to begin investigating the entanglement properties of nuclei from first-principles nuclear many-body calculations. We attempt to identify common features and emergent structures of entanglement that could ultimately lead to new and natural many-body schemes. With an eye toward quantum accelerators in future hybrid-supercomputers, criteria for partitioning nuclear many-body calculations into quantum and classical components may provide advantages in future large-scale computations. Along the way we look for explanations of the relative success of phenomenological models such as the nuclear shell model, and for better ways to match to low-energy nuclear effective field theories and lattice QCD calculations to nuclear many-body techniques that are based upon entanglement. Method: We explore the entanglement between single-particle states in 4 He and 6 He. The patterns of entanglement emerging from different single-particle bases are compared, and possible links with the convergence of observables are explored, in particular, ground-state energies. The nuclear wave functions are obtained by performing active-space no-core configuration-interaction calculations using a two-body nucleon-nucleon interaction derived from chiral effective field theory. Entanglement measures within single-particle bases exhibiting different degrees of complexity are determined, in particular, harmonic oscillator (HO), Hartree-Fock (HF), natural (NAT) and variational natural (VNAT) bases. Specifically, single-orbital entanglement entropy, two-orbital mutual information, and negativity are studied. Results: The entanglement structures in 4 He and 6 He are found to be more localized within NAT and VNAT bases than within a HO basis for the optimal HO parameters we have worked with. In particular a core-valence structure clearly emerges from the full no-core calculation of 6 He. Here, the two-nucleon mutual information shows that the VNAT basis, which typically exhibits good convergence properties, effectively decouples the active and inactive spaces. Conclusions: Measures of one- and two-nucleon entanglement are found to be useful in analyzing the structure of nuclear wave functions, in particular the efficacy of basis states, and may provide useful metrics toward developing more efficient schemes for ab initio computations of the structure and reactions of nuclei, and quantum many-body systems more generally.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

A Meta-Generalized Gradient Approximation for the Cavity-Dependent Exchange-Correlation Interaction in Strongly Coupled Light–Matter Systems

Strong light–matter coupling in optical cavities enables the manipulation of chemical and physical properties without altering molecular composition. Theoretical modeling of such phenomena requires exchange-correlation (XC) functionals that account for both electron–electron and electron–photon (ep) interactions within quantum electrodynamical density functional theory (QEDFT). In this work, we develop a meta-generalized gradient approximation (meta-GGA) specifically targeting the cavity-dependent XC interaction in strongly coupled light–matter systems. This novel approximation is built upon a new semilocal polarizability approximation, which draws from the jellium-with-a-gap model, and can be extended to a “global hybrid” variant that goes beyond the isotropic model from previous approximations. The polarizability model yields significantly improved dispersion coefficients and benchmark calculations with the cavity-dependent XC functional demonstrate improved agreement with QED Hartree–Fock (QED-HF) reference energies. Application to the regioselectivity of brominated nitrobenzene intermediates reveals the functional’s capacity to capture cavity-induced energetic shifts. In conclusion, our results advance the Jacob’s ladder of functionals for QEDFT and provide a practical tool for modeling polaritonic chemistry.

Approximation↗
DOE OSTI2022

Hybrid quantum nanophotonic devices with color centers in nanodiamonds [Invited]

Optically active color centers in nanodiamonds offer unique opportunities for generating and manipulating quantum states of light. These mechanically, chemically, and optically robust emitters can be produced in mass quantities, deterministically manipulated, and integrated with a variety of quantum device geometries and photonic material platforms. Nanodiamonds with deeply sub-wavelength sizes coupled to nanophotonic structures feature a giant enhancement of light-matter interaction, promising high bitrates in quantum photonic systems. We review the recent advances in controlled techniques for synthesizing, selecting, and manipulating nanodiamond-based color centers for their integration with quantum nanophotonic devices.

Sahoo, Swetapadma (ORCID:0000000179281391)↗
DOE OSTI2024

Unleashed from constrained optimization: quantum computing for quantum chemistry employing generator coordinate inspired method

Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized eigenvalue problems through the Unitary Coupled Cluster (UCC) excitation generators. Inspired by the generator coordinate method, we employ these UCC excitation generators to construct non-orthogonal, overcomplete many-body bases, projecting the system Hamiltonian into an effective Hamiltonian, which bypasses issues such as barren plateaus that heuristic numerical minimizers often encountered in standard variational quantum eigensolver (VQE). Diverging from conventional quantum subspace expansion methods, we introduce an adaptive scheme that robustly constructs the many-body basis sets from a pool of the UCC excitation generators. This scheme supports the development of a hierarchical ADAPT quantum-classical strategy, enabling a balanced interplay between subspace expansion and ansatz optimization to address complex, strongly correlated quantum chemical systems cost-effectively, setting the stage for more advanced quantum simulations in chemistry.

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

Demonstration of a quantum-classical coprocessing protocol for simulating nuclear reactions

Quantum computers hold great promise for exact simulations of nuclear dynamical processes (e.g., scattering and reactions), which are paramount to the study of nuclear matter at the limit of stability and in the formation of chemical elements in stars. However, quantum simulations of the unitary (real) time dynamics of fermionic many-body systems require a currently prohibitive number of reliable and long-lived qubits. Here we propose a co-processing algorithm for the simulation of real-time dynamics in which the time evolution of the spatial coordinates is carried out on a classical processor, while the evolution of the spin degrees of freedom is carried out on quantum hardware. We demonstrate this hybrid scheme with the simulation of two neutrons scattering at the Lawrence Berkeley National Laboratory's Advanced Quantum Testbed. After implementing error mitigation strategies to improve the accuracy of the algorithm in addition to a combination of circuit compression techniques and tomography as methods to elucidate the onset of decoherence, our results validate the principle of the proposed co-processing scheme. A generalization of this present scheme will open the way for (real-time) path integral simulations of nuclear scattering.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Superconductinglike response in a driven gapped bosonic system

In this study, we propose a mechanism for the photoinduced superconductinglike response recently reported in cuprates and other strongly correlated materials. This mechanism relies on quantum-fluctuating bosons consisting of electron pairs. With periodic drive, the electron pairs and vacancies of pairs form a coherent nonequilibrium condensate, different from conventional superconductors, yet showing a superconductinglike response in some regime even with dissipation. Unlike the case of driven fermionic bands, which results in the familiar Floquet bands with hybridization gaps, for driven bosons the “gap” opens up in the momentum direction, resulting in a resonant region in momentum space where the eigenvalues are complex. We give a simple physical argument for why this picture leads to a “perfect conductor” which exhibits superconductinglike frequency-dependent conductivity but no Meissner response. While our model is quite general, in the case of cuprates, a quantum-fluctuating pair density wave in the pseudogap region may serve as the origin of the quantum-fluctuating electron pairs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Proximity-induced magnetism and the enhancement of damping in ferromagnetic/heavy metal systems

The relationship between proximity-induced magnetism (PIM) at the heavy metal/ferromagnet interface and spin-transport across such interfaces has generated significant debate. To investigate the link between the two, element specific x-ray magnetic circular dichroism and ferromagnetic resonance measurements were made on the same CoFe/Au/Pt and NiFe/Au/Pt thin film samples with varying Au thickness, with complementary SIMS analysis, which shows evidence of Ni diffusion from NiFe into the Pt. An approximately linear relationship is observed between the magnitude of Pt PIM and magnitude of damping enhancement in both systems. The results demonstrate that electronic hybridization of the heavy metal and ferromagnet is required for a full understanding of damping enhancement and interfacial spintransport for spintronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Long‐range quantum energy teleportation and distribution on a hyperbolic quantum network

Abstract Teleporting energy to remote locations is new challenge for quantum information science and technology. Developing a method for transferring local energy in laboratory systems to remote locations will enable non‐trivial energy flows in quantum networks. From the perspective of quantum information engineering, we propose a method for distributing local energy to a large number of remote nodes using hyperbolic geometry. Hyperbolic networks are suitable for energy allocation in large quantum networks since the number of nodes grows exponentially. To realise long‐range quantum energy teleportation (QET), we propose a hybrid method of quantum state telepotation and QET. By transmitting local quantum information through quantum teleportation and performing conditional operations on that information, QET can theoretically be realized independent of geographical distance. The method we present will provide new insights into new applications of future large‐scale quantum networks and potential applications of quantum physics to information engineering.

Ikeda, Kazuki↗
DOE OSTI2026

Long-lived polaritonic coherence and polaron decoupling effects in 2D electronic spectra

Molecular polaritons, formed by coupling molecular excitons with cavity photons, offer a promising platform for exploring quantum phenomena. A key challenge is understanding how these hybrid states maintain coherence in the presence of environmental vibrations. Here, we show theoretically that collective coupling of many molecular excitons in a cavity can protect polariton coherence from phonon-induced decoherence. Under realistic conditions, the coherence time can extend up to 200 fs at room temperature, compared with 15 fs for typical molecular systems. Simulations of two-dimensional electronic spectra reveal prolonged oscillations between upper and lower polariton states, and reduced vibrational coupling as indicated by changes in the nodal line slope of the lower polariton peak. These findings provide guidance for experimental efforts to realize long-lived polaritons, such as coupling CdSe nanoplatelets to optical cavities.

2D electronic spectroscopy↗