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All sourcesNASA NTRSDOE OSTI
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 OSTI2014

Calculation of positron binding energies using the generalized any particle propagator theory

We recently extended the electron propagator theory to any type of quantum species based in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E. Posada, R. Flores-Moreno, and A. Reyes, J. Chem. Phys. 137, 074105 (2012)]. The generalized any particle molecular orbital propagator theory (APMO/PT) was implemented in its quasiparticle second order version in the LOWDIN code and was applied to calculate nuclear quantum effects in electron binding energies and proton binding energies in molecular systems [M. Díaz-Tinoco, J. Romero, J. V. Ortiz, A. Reyes, and R. Flores-Moreno, J. Chem. Phys. 138, 194108 (2013)]. In this work, we present the derivation of third order quasiparticle APMO/PT methods and we apply them to calculate positron binding energies (PBEs) of atoms and molecules. We calculated the PBEs of anions and some diatomic molecules using the second order, third order, and renormalized third order quasiparticle APMO/PT approaches and compared our results with those previously calculated employing configuration interaction (CI), explicitly correlated and quantum Montecarlo methodologies. We found that renormalized APMO/PT methods can achieve accuracies of ∼0.35 eV for anionic systems, compared to Full-CI results, and provide a quantitative description of positron binding to anionic and highly polar species. Third order APMO/PT approaches display considerable potential to study positron binding to large molecules because of the fifth power scaling with respect to the number of basis sets. In this regard, we present additional PBE calculations of some small polar organic molecules, amino acids and DNA nucleobases. We complement our numerical assessment with formal and numerical analyses of the treatment of electron-positron correlation within the quasiparticle propagator approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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 OSTI2012

Effect of disorder with long-range correlation on transport in graphene nanoribbon

Transport in disordered armchair graphene nanoribbons (AGR) with long-range correlation between quantum wire contacts is investigated by a transfer matrix combined with Landauer's formula. The metal-insulator transition is induced by disorder in neutral AGR. Therein, the conductance is one conductance quantum for the metallic phase and exponentially decays otherwise, when the length of AGR approaches infinity and far longer than its width. Similar to the case of long-range disorder, the conductance of neutral AGR first increases and then decreases while the conductance of doped AGR monotonically decreases, as the disorder strength increases. In the presence of strong disorder, the conductivity depends monotonically and non-monotonically on the aspect ratio for heavily doped and slightly doped AGR, respectively. For edge disordered graphene nanoribbon, the conductance increases with the disorder strength of long-range correlated disordered while no delocalization exists, since the edge disorder induces localization.

36 MATERIALS SCIENCE↗
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 OSTI2016

Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study

Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo provides an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Hopping transport in the space-charge region of p-n structures with InGaN/GaN QWs as a source of excess 1/f noise and efficiency droop in LEDs

It is shown that the emission efficiency and the 1/f noise level in light-emitting diodes with InGaN/GaN quantum wells correlate with how the differential resistance of a diode varies with increasing current. Analysis of the results shows that hopping transport via defect states across the n-type part of the space-charge region results in limitation of the current by the tunneling resistance at intermediate currents and shunting of the n-type barrier at high currents. The increase in the average number of tunneling electrons suppresses the 1/f current noise at intermediate currents. The strong growth in the density of current noise at high currents, S{sub J} ∝ J{sup 3}, is attributed to a decrease in the average number of tunneling electrons as the n-type barrier decreases in height and width with increasing forward bias. The tunneling-recombination leakage current along extended defects grows faster than the tunneling injection current, which leads to emission efficiency droop.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effect of electron correlation on the electronic structure and spin-lattice coupling of high- T c cuprates: Quantum Monte Carlo calculations

Electron correlation effects are particularly strong in high-temperature superconducting materials. Devising an accurate description of these materials has long been a challenge, with these strong correlation effects historically being considered impossible or impractical to simulate computationally. Using quantum Monte Carlo techniques, we have explicitly simulated electron correlations in several cuprate materials from first principles. These simulations accurately reproduce many important physical quantities of these materials, including the interaction-induced gap and superexchange coupling between copper spins, with no additional parameters beyond fundamental constants. We further investigate the dimensionless spin-lattice coupling parameter in the parent materials, showing that it varies dramatically, between 0.1 and 1.0, depending on the interlayer. Furthermore, this result indicates that the lattice and magnetic degrees of freedom are not independent in these systems, which may have ramifications for the origin of superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Holographic Entropy Relations

Abstract We develop a framework for the derivation of new information theoretic quantities which are natural from a holographic perspective. We demonstrate the utility of our techniques by deriving the tripartite information (the quantity associated to monogamy of mutual information) using a set of abstract arguments involving bulk extremal surfaces. Our arguments rely on formal manipulations of surfaces and not on local surgery or explicit computation of entropies through the holographic entanglement entropy prescriptions. As an application, we show how to derive a family of similar information quantities for an arbitrary number of parties. The present work establishes the foundation of a broader program that aims at the understanding of the entanglement structures of geometric states for an arbitrary number of parties. We stress that our method is completely democratic with respect to bulk geometries and is equally valid in static and dynamical situations. While rooted in holography, we expect that our construction will provide a useful characterization of multipartite correlations in quantum field theories.

Hubeny, Veronika E.↗
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 OSTI2014

Searching for low-lying multi-particle thresholds in lattice spectroscopy

We explore the Euclidean-time tails of odd-parity nucleon correlation functions in a search for the S-wave pion–nucleon scattering-state threshold contribution. The analysis is performed using 2+1 flavor 32{sup 3}×64 PACS-CS gauge configurations available via the ILDG. Correlation matrices composed with various levels of fermion source/sink smearing are used to project low-lying states. The consideration of 25,600 fermion propagators reveals the presence of more than one state in what would normally be regarded as an eigenstate-projected correlation function. This observation is in accord with the scenario where the eigenstates contain a strong mixing of single and multi-particle states but only the single particle component has a strong coupling to the interpolating field. Employing a two-exponential fit to the eigenvector-projected correlation function, we are able to confirm the presence of two eigenstates. The lower-lying eigenstate is consistent with a Nπ scattering threshold and has a relatively small coupling to the three-quark interpolating field. We discuss the impact of this small scattering-state contamination in the eigenvector projected correlation function on previous results presented in the literature. -- Highlights: • Correlation-matrix projected correlators reveal more than one state contributing. • Results are associated with strong mixing of single and multi-particle states in QCD. • A two-exponential fit confirms the presence of two QCD eigenstates. •The lower-lying eigenstate is consistent with a nucleon–pion scattering threshold. •The impact of this small contamination on the higher-lying state is examined.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗