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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 37 records · Page 2

ComDMFT v.2.0: Fully self-consistent ab initio GW+EDMFT for the electronic structure of correlated quantum materials

ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field theories. In version 2.0, we implemented fully-diagrammatic GW+EDMFT from first-principles self-consistently. In this approach, correlated electrons are treated within full GW+EDMFT and the rest are treated within full-GW, seamlessly. Further, this implementation enables the electronic structure calculation of quantum materials with weak, intermediate, and strong electron correlation without prior knowledge of the degree of electron correlation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Coherence and quantum correlations measure sensitivity to dephasing channels

We introduce measures of quantum coherence as the speed of evolution of a system under decoherence. That is, coherence is the ability to estimate a dephasing channel, quantified by the quantum Fisher information. We extend the analysis to interferometric noise estimation, proving that quantum discord is the minimum sensitivity to local dephasing. A physically motivated set of free operations for discord is proposed. The amount of discord created by strictly incoherent operations is upper-bounded by the initial coherence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Emulation of quantum correlations by classical dynamics in a spin-$\frac{1}{2}$ Heisenberg chain

We simulate the dynamical spin structure factor (DSSF) 𝒮⁡(𝑞,𝜔) of the spin-1/2 Heisenberg antiferromagnetic chain using classical simulations. By employing Landau-Lifshitz Dynamics, we emulate quantum correlations through temperature-dependent corrections, including rescaling of magnetic dipoles and renormalization of exchange interactions. Here, our results closely match Quantum Monte-Carlo calculations for 𝑘 B⁢ 𝑇/𝐽≳1, extending the applicability of classical dynamics to the challenging case of gapless excitations. At higher temperatures, our simulations comply with general predictions for uncorrelated paramagnetic fluctuations in the infinite temperature limit. Entanglement witnesses derived from the quantum-equivalent DSSF act as sensitive diagnostics for the quantum-to-classical crossover. Their reliability stems from their dependence on spectral features alone, enabling classical dynamics to emulate quantum thresholds without genuine entanglement. This framework also reproduces transverse spin correlations in finite magnetic fields, in agreement with quantum simulations. Together, our results establish quantum-corrected classical dynamics as a scalable and predictive tool for interpreting scattering experiments and exploring quantum correlations in strongly correlated spin systems.

Inelastic neutron scattering↗

Quantum Quench Dynamics–Crossover Phenomena in Nonequilibrium Correlated Quantum Systems (Final Technical Report)

In this project we have developed analytical and numerical tools to study the interplay between interactions, dimensionality, fluctuations and disorder in quantum impurity systems. We have studied the transient dynamics following a quench, i.e. the sudden change in a control variable of the model Hamiltonian, which offers a unique way to examine the system’s spatial, temporal and energetic structure. Specifically, we have investigated how crossover scales, i.e. given by Kondo couplings, are affected by disorder. We have addressed a wide range of phenomena, such as the effects of static disorder on dynamical screening of magnetic impurities, and the influence of a fully time-fluctuating bath environment on the dephasing of system qubits. We have found that many of these systems exhibit fascinating counterintuitive behavior, such as e.g. the possibility of asymptotic unitary time evolution in specifically conditioned system-bath Hamiltonians. From a technical point of view, we have developed a supersymmetric formalism to analyze scaling functions of disordered quantum impurity spin chains, we generalized the strong-coupling real-space renormalization group method to probe the quench dynamics of higher-dimensional quantum impurity systems, and we devised a master equation approach that included the effects of a fully fluctuating environment. This way, we have addressed a very broad spectrum of transient phenomena in quantum impurity systems, with disorder ranging from the quenched to the annealed limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Final Technical Report of the project "Controlling Quantum Information by Quantum Correlations"

The report describes hypotheses, aims, methods and results of the project 20170675PRD2, “Controlling Quantum Information by Quantum Correlations”, which has been run from July 31, 2017 to January 7, 2018. The technical work has been performed by Director’s Fellow Davide Girolami of the T-4 Division, Physics of Condensed Matter and Complex Systems, under the supervision of Wojciech Zurek (T-4), Lukasz Cincio (T-4), and Marcus Daniels (CCS-7). The project ended as Davide Girolami has been converted to J. R. Oppenheimer Fellow to work on the project 20180702PRD1, “Optimal Control of Quantum Machines”, started on January 8, 2018.

97 MATHEMATICS AND COMPUTING↗

Memcomputing the Spectrum of Correlated Quantum Systems

The goals and objectives of the grant DE‐SC0020892 were to apply a new computing paradigm, MemComputing, to efficiently simulate properties of correlated quantum systems. The method has been applied to a wide set of problems ranging from quantum state tomography to finding the ground state of correlated systems. In all cases, substantial advantages compared to state-of-the-art approaches have been obtained. The project has also led to the suggestion of the transformer architecture (used nowadays in large-language models) as an efficient quantum state representation, and a better understanding of the role of memory in the generation of long-range order in neural networks. This grant has supported the work of a PhD student, inspired a new class on unconventional computing taught at the University of California, San Diego and has generated several peer-reviewed papers.

97 MATHEMATICS AND COMPUTING↗

Measurement of the D → K - π + π + π- and D → K - π + π 0 coherence factors and average strong-phase differences in quantum-correlated $ D\overline{D} $ decays

The decays D → K - π + π + π - and D → K - π + π 0 are studied in a sample of quantum-correlated \( D\overline{D} \) pairs produced through the process e + e - → ψ (3770) → \( D\overline{D} \) , exploiting a data set collected by the BESIII experiment that corresponds to an integrated luminosity of 2.93 fb - 1 . Here D indicates a quantum superposition of a D 0 and a \( {\overline{D}}^0 \) meson. By reconstructing one neutral charm meson in a signal decay, and the other in the same or a different final state, observables are measured that contain information on the coherence factors and average strong-phase differences of each of the signal modes. These parameters are critical inputs in the measurement of the angle γ of the Unitarity Triangle in B - → DK - decays at the LHCb and Belle II experiments. The coherence factors are determined to be R K 3 π = \( {0.52}_{-0.10}^{+0.12} \) and \( {R}_{K{\pi \pi}^0} \) = 0 . 78 ± 0 . 04, with values for the average strong-phase differences that are \( {\delta}_D^{K3\pi }=\left({167}_{-19}^{+31}\right){}^{\circ} \) and \( {\delta}_D^{K{\pi \pi}^0}=\left({196}_{-15}^{+14}\right){}^{\circ} \) , where the uncertainties include both statistical and systematic contributions. The analysis is re-performed in four bins of the phase-space of the D → K - π + π + π - to yield results that will allow for a more sensitive measurement of γ with this mode, to which the BESIII inputs will contribute an uncertainty of around 6°.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Measure of quantum correlations that lies approximately between entanglement and discord

When a quantum system is divided into two local subsystems, measurements on the two subsystems can exhibit correlations beyond those possible in a classical joint probability distribution; these are partially explained by entanglement, and more generally by a wider class of measures such as the quantum discord. In this paper, I introduce a simple thought experiment defining a measure of quantum correlations, which I call the accord, and write the result as a minimax optimization over unitary matrices. I find the exact result for pure states as a simple function of the Schmidt coefficients and provide a complete proof, and I likewise provide and prove the result for several classes of mixed states, notably including all states of two qubits and the experimentally relevant case of a pure state mixed with colorless noise. I demonstrate that for two qubit states the accord provides a tight lower bound on the discord; for Bell diagonal states it is also an upper bound on entanglement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Quantum correlation imaging via X-ray parametric down-conversion

Quantum imaging leverages correlations between pairs of photons and has the potential to obtain image information beyond what classical sources provide. Extending this approach to the X-ray regime has been limited by low photon-pair generation rates and the lack of suitable detectors. Here, we demonstrate X-ray coincidence imaging using spontaneous parametric down-conversion (SPDC) and a pixelated area detector with time- and energy-resolved capabilities. This configuration enables simultaneous detection of correlated X-ray photon pairs and coincidence-based imaging of test objects, including a biological specimen. The increased coincidence rate and spatially resolved detection establish a basis for future quantum-enhanced and low-dose X-ray imaging.

Goodrich, Justin C. [Brookhaven National Laborator↗

Quantum Correlated Multi-Fragment Reaction Imaging

This grant supported research in basic atomic, molecular and optical physics related to the interactions of atoms with particles and fields. This report will focus on the 12 year period from 2004 to 2017, although the DOE–BES has supported my research every year since 1986. All of the support from the grant was used to pay summer salaries of the PI and students and travel to conferences and meetings. The results were in the form of publications in peer reviewed journals as well as conference invited talks and colloquiums. There were 12 peer reviewed publications in these 12+ years. Innovations in few-body science at molecular and nano levels are a critical component of on- going efforts to establish sustainable environmental and energy resources. The varied research paths taken will require the development of basic science on broad fronts with increasing flexi- bility to crossover technologies. We thus worked to extract understanding and quantum control of few-body microscopic systems based on our long-time experience with more conventional studies of correlated electrons and ions. Given the enormous advances over the past 20 years to our understanding of quantum cor- relations with photon interferometry, AMO collision science generally is ready to move beyond the one-particle, single-port momentum detection that has dominated collision physics since Rutherford. Nevertheless, our familiar theoretical tools for collision theory need to be up- graded to incorporate these more generalized measurement formalisms and ultimately to give incentive for a new generation of experiments. Our interest in these topics remains motivated by the recent surge in and success of exper- iments involving few-body atomic and molecular fragmentation and the detection of all the fragments. The research described here thus involved two parallel efforts with (i) emphasis on reaction imaging while (ii) pursuing longtime work on quantum correlated collective excitations.

74 ATOMIC AND MOLECULAR PHYSICS↗

Strongly Correlated Quantum Spin Liquids versus Heavy Fermion Metals: A Review

This review considers the topological fermion condensation quantum phase transition (FCQPT) that explains the complex behavior of strongly correlated Fermi systems, such as frustrated insulators with quantum spin liquid and heavy fermion metals. The review contrasts theoretical consideration with recent experimental data collected on both heavy fermion metals (HF) and frustrated insulators. Such a method allows to understand experimental data. We also consider experimental data collected on quantum spin liquid in Lu 3 Cu 2 Sb 3 O 14 and quasi-one dimensional (1D) quantum spin liquid in both YbAlO 3 and Cu(C 4 H 4 N 2 )(NO 3 ) 2 with the aim to establish a sound theoretical explanation for the observed scaling laws, Landau Fermi liquid (LFL) and non-Fermi-liquid (NFL) behavior exhibited by these frustrated insulators. The recent experimental data on the heavy-fermion metal α-YbAl 1-x Fe x B 4 , with x=0.014, and on its sister compounds β-YbAlB 4 and YbCo 2 Ge 4 , carried out under the application of magnetic field as a control parameter are analyzed. We show that the thermodynamic and transport properties as well as the empirical scaling laws follow from the fermion condensation theory. We explain how both the similarity and the difference in the thermodynamic and transport properties of α-YbAl 1-x Fe x B 4 and in its sister compounds β-YbAlB 4 and YbCo 2 Ge 4 emerge, as well as establish connection of these (HF) metals with insulators Lu 3 Cu 2 Sb 3 O 14 , Cu(C 4 H 4 N 2 )(NO 3 ) 2 and YbAlO 3 . We demonstrate that the universal LFL and NFL behavior emerge because the HF compounds and the frustrated insulators are located near the topological FCQPT or are driven by the application of magnetic fields.

36 MATERIALS SCIENCE↗

Quantum correlation between the junction-voltage fluctuation and the photon-number fluctuation in a semiconductor laser

The photon-number fluctuation of the external field from a semiconductor laser - which was reduced to below the standard quantum limit - is shown to be correlated with the measured junction-voltage noise. The spectral density of the sum of the photon-number fluctuation and junction-voltage fluctuation falls below the squeezed photon-number fluctuation. This confirms the theoretical predictions that this correlation, which originates in the dipole interaction between the internal field and electron-hole pairs, extends into the quantum regime.

Richardson, W. H.↗

Exploring strongly correlated quantum spin systems with quantum computers

At inception, quantum annealing leveraged quantum mechanics for classical optimization tasks. However, as machine coherence increases, the realization of quantum spin systems has emerged as an even more fruitful application of this computational model. Alternatives to the standard gate model deserve exploration, to achieve useful quantum advantage via analog quantum computing. The recent demonstration of so-called coherent quantum annealing with 1,000s of qubits, further expands the potential for this hardware to explore quantum system dynamics where the effects of quantum fluctuations can be carefully controlled and observed directly. Implementing existing celebrated spin models—or in fact new and dedicated ones—into quantum annealers will lead to observation and detection of quantum phenomena not yet observed, or not visualized directly, in experimental physics laboratories. Rather than computing or simulating quantum systems, these quantum computers allow one to simply build quantum systems, and experiment on them in an uniquely controlled way, with characterization down to the constitutive degree of freedom. This provides an unprecedented opportunity for understanding the physics of quantum spin systems. Keywords: Theoretical physics currently abounds of interesting theoretical spin models to explore frustration, strongly correlated spins, spin liquids, fractionalized excitations, and topological matter. However enticing, such models are generally only weak proxies for the properties of actual materials. In quantum annealers these models could be realized and experimented upon. Moreover, many more realistic models of such materials could be realized in quantum annealers. Employed in this way, quantum annealers provide an extraordinary versatile platform to explore quantum effects that are hard to find, detect, and characterize in natural materials.

36 MATERIALS SCIENCE↗