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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Modeling Unconventional Superconductivity at the Crossover between Strong and Weak Electronic Interactions

High-temperature superconductivity emerges in many different quantum materials, often in regions of the phase diagram where the electronic kinetic energy is comparable to the electron-electron repulsion. Describing such intermediate-coupling regimes has proven challenging as standard perturbative approaches are inapplicable. In this study, we employ quantum Monte Carlo methods to solve a multiband Hubbard model that does not suffer from the sign problem and in which only repulsive interband interactions are present. In contrast to previous sign-problem-free studies, we treat magnetic, superconducting, and charge degrees of freedom on an equal footing. We find an antiferromagnetic dome accompanied by a metal-to-insulator crossover line in the intermediate-coupling regime, with a smaller superconducting dome appearing in the metallic region. Across the antiferromagnetic dome, the magnetic fluctuations change from overdamped in the metallic region to propagating in the insulating region. Our findings shed new light on the intertwining between superconductivity, magnetism, and charge correlations in quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Sub-system quantum dynamics using coupled cluster downfolding techniques

In this paper, we discuss extending the sub-system embedding sub-algebra coupled cluster (SES-CC) formalism and the double unitary coupled cluster (DUCC) ansatz to the time domain. As we demonstrated in earlier studies, it is possible, using these formalisms, to calculate the energy of the entire system as an eigenvalue of downfolded/effective Hamiltonian in the active space, that is identifiable with the sub-system of the composite system. In these studies, we demonstrated that downfolded Hamiltonians integrate out Fermionic degrees of freedom that do not correspond to the physics encapsulated by the active space. We extend these results to the time-dependent Schrödinger equation, showing that a similar construct is possible to partition a system into a sub-system that varies slowly in time and a remaining subsystem that corresponds to fast oscillations. This time dependent formalism allows coupled cluster quantum dynamics to be extended to larger systems and for the formulation of novel quantum algorithms based on the quantum Lanczos approach, which have recently been considered in the literature.

coupled cluster, Electron correlation, quantum dyn↗
DOE OSTI2025

Modeling Strong Light-Matter Coupling in Correlated Systems: State-Averaged Cavity Quantum Electrodynamics Complete Active Space Self-Consistent Field Theory

The description of strongly correlated systems interacting with quantized cavity modes poses significant theoretical challenges due to the combinatorial scaling of electronic and photonic degrees of freedom. Recent advances addressing this complexity include cavity quantum electrodynamics (QED) generalizations of complete active space configuration interaction and density matrix renormalization group methods. In this work, we introduce a QED extension of state-averaged complete active space self-consistent field theory, which incorporates cavity-induced correlations through a second-order orbital optimization framework with robust convergence properties. The method is implemented using both photon number state and coherent state representations, with the latter showing robust origin invariance in the energies regardless of the completeness of the photonic Fock space. The implementation enables symmetry-free orbital relaxations to account for photon-mediated symmetry breaking in polaritonic systems. Numerical validation on lithium hydride, hydroxide anion, and magnesium hydride cation demonstrates that this method achieves significantly improved accuracy in modeling ground-state and polariton potential energy surfaces compared to QED-CASCI in a fixed orbital basis. In these studies, we reach sub-kcal/mol accuracy in potential energy surface in much smaller active spaces than are required for QED-CASCI. This advancement provides a more robust approach for studying cavity-altered chemical landscapes for ground and exited strongly coupled systems.

CASSCF↗
DOE OSTI2024

Heralded Generation of Correlated Photon Pairs from CdS/CdSe/CdS Quantum Shells

Quantum information processing demands efficient quantum light sources (QLS) capable of producing high-fidelity single photons or entangled photon pairs. Single epitaxial quantum dots (QDs) have long been proven to be efficient sources of deterministic single photons; however, their production via molecular-beam epitaxy presents scalability challenges. Conversely, colloidal semiconductor QDs offer scalable solution processing and tunable photoluminescence, but suffer from broader linewidths and unstable emissions. This leads to spectrally inseparable emission from exciton (X) and biexciton (XX) states, complicating the production of single photons and triggered photon pairs. Here, in this work, we demonstrate that colloidal semiconductor quantum shells (QSs) achieve significant spectral separation (∼75–80 meV) and long temporal stability of X and XX emissive states, enabling the observation of exciton-biexciton bunching in colloidal QDs. Our low-temperature single-particle measurements show cascaded XX-X emission of single photon pairs for over 200 s, with minimal overlap between X and XX features. The X-XX distinguishability allows for an in-depth theoretical characterization of cross-correlation strength, placing it in perspective with photon pairs of epitaxial counterparts. These findings highlight a strong potential of semiconductor quantum shells for applications in quantum information processing.

biexciton↗
DOE OSTI2024

Optical tuning of the diamond Fermi level measured by correlated scanning probe microscopy and quantum defect spectroscopy

Quantum technologies based on quantum point defects in crystals require control over the defect charge state. Here we tune the charge state of shallow nitrogen-vacancy and silicon-vacancy centers by locally oxidizing a hydrogenated surface with moderate optical excitation and simultaneous spectral monitoring. The loss of conductivity and change in work function due to oxidation are measured in atmosphere using conductive atomic force microscopy and Kelvin probe force microscopy (KPFM). We correlate these scanning probe measurements with optical spectroscopy of the nitrogen-vacancy and silicon-vacancy centers created via implantation 15–25 nm beneath the diamond surface and annealing. The observed charge state of the defects as a function of optical exposure demonstrates that laser oxidation provides a way to precisely tune the Fermi level over a range of at least 2.00 eV. We also observe a significantly larger oxidation rate for implanted surfaces compared to unimplanted surfaces under ambient conditions. Here, combined with knowledge of the electron affinity of a surface, these results suggest KPFM is a powerful, high-spatial-resolution technique to advance surface Fermi level engineering for charge stabilization of quantum defects.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Multiparticle integral and differential correlation functions

This paper formalizes the use of integral and differential cumulants for measurements of multiparticle event-by-event transverse momentum fluctuations, rapidity fluctuations, as well as net-charge fluctuations. This enables the introduction of multiparticle balance functions, defined based on differential correlation functions (factorial cumulants), that suppress two- and three-prong resonance decays effects and enable measurements of underlying long-range correlations obeying quantum number conservation constraints. These multiparticle balance functions satisfy simple sum rules determined by quantum number conservation. It is additionally shown that these multiparticle balance functions arise as an intrinsic component of high-order net-charge cumulants. This implies that the magnitude of these cumulants, measured in a specific experimental acceptance, is strictly constrained by charge conservation and primarily determined by the rapidity and momentum width of these balance functions. The paper also presents techniques to reduce the computation time of differential correlation functions up to order n = 10 based on the methods of moments. Published by the American Physical Society 2024

Physics↗
DOE OSTI2020

Theoretical phase diagram of two-component composite fermions in double-layer graphene

Theory predicts that double layer systems realize “two-component composite fermions,” which are formed when electrons capture both intra- and inter-layer vortices, to produce a wide variety of new strongly correlated liquid and crystal states as a function of the layer separation. Recent experiments in double layer graphene have revealed a large number of layer-correlated fractional quantum Hall states in the lowest Landau level, many of which have not been studied quantitatively in previous theoretical works. We consider the competition between various liquid and crystal states at several of these filling factors (specifically, the states at total filling factors ν = 3/7, 4/9, 6/11, 4/7, 3/5, 2/3, and 4/5) to determine the theoretical phase diagram as a function of the layer separation. We compare our results with experiments and identify various observed states. In particular, we show that at small layer separations the states at total fillings ν = 3/7 and ν = 3/5 are partially pseudospin polarized, where pseudospin refers to the layer index. For certain fractions, such as ν = 3/7, interlayer correlations are predicted to survive to surprisingly large interlayer separations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Heavy states in 3d gravity and 2d CFT

We discuss correlators of light fields in heavy states in AdS 3 gravity and holographic 2d CFTs. In the bulk, the propagator of free fields in AdS backgrounds containing a conical defect or a BTZ black hole can be obtained by solving a wave equation, as well as by the method of images. On the boundary, these geometries are sourced by heavy operator insertions, and the propagator is dual to a heavy-light (HHLL) correlator. By matching its expansion in Virasoro blocks to our bulk results, we determine the OPE coefficients of all contributing states in both the s and t channels. In the s channel, these states are excitations of the light field on top of the heavy state, and their OPE coefficients are the amplitudes to create them. The t-channel OPE is dominated by the Virasoro vacuum block, but there is also an infinite family of light two-particle states that contribute to the correlator. The OPE coefficients that couple these states to heavy operators represent their expectation values in heavy backgrounds. We determine them exactly, derive their asymptotic form at large twist, and discuss their behavior near and above the BTZ threshold, where they become thermal one-point functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Spinon excitations and spin correlations in the one-dimensional quantum magnet β -VOSO 4 probed by Raman spectroscopy

Fractionalized excitations such as spinons and anyons have emerged as a central theme in condensed matter physics with broad implications for superconductivity, quantum statistics, and quantum computation. The nearly ideal one-dimensional S = 1/2 system β-VOSO 4 without long-range order down to 85 mK provides a promising platform to experimentally explore such fractionalized excitations. Here, we employ Raman spectroscopy to probe magnetic excitations and the evolution of spin correlations in β-VOSO 4 . Spinon signatures are found along the chain direction, evidenced by a broad, gapless scattering continuum at low temperatures. The temperature dependence of the spinon spectral weight aligns considerably with numerical density matrix renormalization group calculations. By comparing the experimental spinon spectral weight with calculated results and evaluating the associated quantum Fisher information (QFI) therefrom, we observe a steep increase in QFI upon cooling, indicating rapidly growing correlation lengths. Our study showcases QFI as a probe of spin correlations in quantum magnets.

Wulferding, Dirk [Sejong Univ., Seoul (Korea, Repu↗
DOE OSTI2024

Four-wave mixing with anti-parity-time symmetry in hot 85 Rb vapor

Here, we report an experimental demonstration of anti-parity-time symmetric optical four-wave mixing in thermal rubidium vapor, where the propagation of probe and stokes fields in a double-Λ scheme is governed by a non-Hermitian Hamiltonian. We are particularly interested in studying quantum intensity correlations between the two fields near the exceptional point, taking into account loss and accompanied Langevin noise. Our experimental measurements of classical four-wave mixing gain and the associated two-mode relative-intensity squeezing are in reasonable agreement with the theoretical predictions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Atomic-Level Structure of Mesoporous Hexagonal Boron Nitride Determined by High-Resolution Solid-State Multinuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations

Mesoporous hexagonal boron nitride (p-BN) has received significant attention over the last decade as a promising candidate for water cleaning/pollutant removal and hydrogen storage applications. In this work, high-resolution solid-state NMR spectroscopy and plane-wave density-functional theory (DFT) calculations are used to obtain an atomic-level description of p-BN. 1 H– 15 N or 1 H– 14 N heteronuclear (HETCOR) correlation experiments recorded with either conventional NMR at room temperature or dynamic nuclear polarization surface-enhanced spectroscopy (DNP-SENS) at ca. 100 K reveal NB 2 H, NBH 2 , NBH 3 + species residing on the edges of BN sheets. Ultra-high field 35.2 T 11 B NMR spectroscopy was used to resolve 11 B NMR signals from BN 3 , BN 2 O x (OH) 1–x (x = 0–1), BNO x (OH) 2–x (x = 0–2), BO x (OH) 3–x (x = 0–3), and BO x (OH) 4–x – (x = 0–4). Importantly, 2D 11 B dipolar double-quantum–single-quantum homonuclear correlation spectra reveal that many pore/defect sites are composed of boron oxide/hydroxide clusters connected to the BN framework through BN 2 O units. 1D and 2D 11 B{ 15 N} HETCOR NMR experiments, in addition to plane-wave DFT calculations of nine different structural models, further confirm the assignment of all NMR signals. The detailed structure determination of the pore and edge/defect sites within p-BN should further enable the rational design and development of next-generation p-BN-based materials. In addition, the techniques outlined here should be applicable to determine structure within other porous and/or boron-based materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Time-reversed Young’s experiment: Deterministic, diffractionless second-order interference effect

The classic Young’s double-slit experiment exhibits first-order interference, producing alternating bright and dark fringes shaped by the diffraction effect of the slits. In contrast, here we demonstrate that its time-reversed configuration generates an ideal, deterministic second-order ‘ghost’ interference pattern free from diffraction and first-order effects with the use of only a position-fixed detector. The pattern’s size is governed by the dimensions of the ‘effectively extended light source’ formed by point emitter(s). Beyond highlighting the nonreciprocal physics between the two configurations, this system unlocks a range of novel phenomena inaccessible in traditional double-slit experiments. These include fully programmable, digitized interference fringe formations and the ability to align the pattern plane with the source plane on the same side of the setup. Remarkably, our proposed experiment achieves these outcomes without relying on nonclassical correlations or quantum entanglement. Here, by restoring time-reversal symmetry and eliminating diffraction, our theoretical analysis reveals that this approach offers exciting potential for advancing optical imaging and sensing technologies with improved transverse and longitudinal phase-shift sensitivity and resolution limit beyond current limitations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Precursor region with full phonon softening above the charge-density-wave phase transition in 2 H -TaSe 2

Research on charge-density-wave (CDW) ordered transition-metal dichalcogenides continues to unravel new states of quantum matter correlated to the intertwined lattice and electronic degrees of freedom. Here, we report an inelastic x-ray scattering investigation of the lattice dynamics of the canonical CDW compound 2H-TaSe 2 complemented by angle-resolved photoemission spectroscopy and density functional perturbation theory. Our results rule out the formation of a central-peak without full phonon softening for the CDW transition in 2H-TaSe 2 and provide evidence for a novel precursor region above the CDW transition temperature T CDW , which is characterized by an overdamped phonon mode and not detectable in our photoemission experiments. Thus, 2H-TaSe 2 exhibits structural before electronic static order and emphasizes the important lattice contribution to CDW transitions. Our ab-initio calculations explain the interplay of electron-phonon coupling and Fermi surface topology triggering the CDW phase transition and predict that the CDW soft phonon mode promotes emergent superconductivity near the pressure-driven CDW quantum critical point.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Modular flow in JT gravity and entanglement wedge reconstruction

It has been shown in recent works that JT gravity with matter with two boundaries has a type II ∞ algebra on each side. As the bulk spacetime between the two boundaries fluctuates in quantum nature, we can only define the entanglement wedge for each side in a pure algebraic sense. As we take the semiclassical limit, we will have a fixed long wormhole spacetime for a generic partially entangled thermal state (PETS), which is prepared by inserting heavy operators on the Euclidean path integral. Under this limit, with appropriate assumptions of the matter theory, geometric notions of the causal wedge and entanglement wedge emerge in this background. In particular, the causal wedge is manifestly nested in the entanglement wedge. Different PETS are orthogonal to each other, and thus the Hilbert space has a direct sum structure over sub-Hilbert spaces labeled by different Euclidean geometries. The full algebra for both sides is decomposed accordingly. From the algebra viewpoint, the causal wedge is dual to an emergent type III 1 subalgebra, which is generated by boundary light operators. To reconstruct the entanglement wedge, we consider the modular flow in a generic PETS for each boundary. We show that the modular flow acts locally and is the boost transformation around the global RT surface in the semiclassical limit. It follows that we can extend the causal wedge algebra to a larger type III 1 algebra corresponding to the entanglement wedge. Within each sub-Hilbert space, the original type II ∞ reduces to type III 1 .

2D Gravity↗
DOE OSTI2023

Cosmology from random entanglement

We construct entangled microstates of a pair of holographic CFTs whose dual semiclassical description includes big bang-big crunch AdS cosmologies in spaces without boundaries. The cosmology is supported by inhomogeneous heavy matter and it partially purifies the bulk entanglement of two disconnected auxiliary AdS spacetimes. We show that the island formula for the fine grained entropy of one of the CFTs follows from a standard gravitational replica trick calculation. In generic settings, the cosmology is contained in the entanglement wedge of one of the two CFTs. We then investigate properties of the cosmology-to-boundary encoding map, and in particular, its non-isometric character. Restricting our attention to a specific class of states on the cosmology, we provide an explicit, and state-dependent, boundary representation of operators acting on the cosmology. Finally, under genericity assumptions, we argue for a non-isometric to approximately-isometric transition of the cosmology-to-boundary map for “simple” states on the cosmology as a function of the bulk entanglement, with tensor network toy models of our setup as a guide.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Holographic entanglement from the UV to the IR

In AdS/CFT, observables on the boundary are invariant under renormalization group (RG) flow in the bulk. In this paper, we study holographic entanglement entropy under bulk RG flow and find that it is indeed invariant. We focus on tree-level RG flow, where massive fields in a UV theory are integrated out to give the IR theory. We explicitly show that in several simple examples, holographic entanglement entropy calculated in the UV theory agrees with that calculated in the IR theory. Moreover, we give an argument for this agreement to hold for general tree-level RG flow. Along the way, we generalize the replica method of calculating holographic entanglement entropy to bulk theories that include matter fields with nonzero spin.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Removal of Homogeneous Broadening from 1 H-Detected Multidimensional Solid-State NMR Spectra

1 H-detected magic-angle spinning (MAS) NMR experiments have revolutionized the NMR studies of biological and inorganic solids by providing unparalleled sensitivity and resolution. Despite these gains, homogeneous broadening, originating from the incomplete removal of homonuclear dipolar interactions under fast MAS, remains highly prevalent and limits the achievable resolution. In direct analogy to super-resolution microscopy methods, we show that resolution beyond that currently achievable by fast MAS alone can be obtained by experiment-driven deconvolution. Following the acquisition of a single 2D NMR spectrum to measure the frequency-dependent homogeneous lineshapes, any number of 1 H-detected spectra can be enhanced in resolution, yielding comparable spectra as obtained with twice the MAS frequency. In conclusion, the versatility of this approach is demonstrated in the enhancement of single- and double-quantum homonuclear correlation spectra, in addition to heteronuclear correlation spectra acquired on a surface organometallic complex and the protein GB1.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗