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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Mitigating Structural Defects in Droop-Minimizing InGaN/GaN Quantum Well Heterostructures

Modern commercial InGaN/GaN blue LEDs continue to suffer from efficiency droop, a reduction in efficiency with increasing drive current. External quantum efficiency (EQE) typically peaks at low drive currents (< 10 A cm 2 ) and drops monotonically at higher current densities, falling to <85% of the peak EQE at a drive current of 100 A cm 2 . Mitigating droop-related losses will yield tremendous gains in both luminous efficacy (lumens/W) and cost (lumens/$). Such improvements are critical for continued large-scale market penetration of LED technologies, particularly in high-power and high flux per unit area applications. However, device structures that reduce droop typically require higher indium content and are accompanied by a corresponding degradation in material quality which negates the droop improvement via enhanced Shockley-Read-Hall (SRH) recombination. In this work, we use advanced characterization techniques to identify and classify structural defects in InGaN/GaN quantum well (QW) heterostructures that share features with low-droop designs. Using aberration-corrected scanning transmission electron microscopy (C s -STEM), we find the presence of severe well width fluctuations (WWFs) in a number of low droop device architectures. However, the presence of WWFs does not correlate strongly with external quantum efficiency nor defect densities measured via deep level optical spectroscopy (DLOS). Hence, performance losses in the heterostructures of interest are likely dominated by nanoscale point or interfacial defects rather than large-scale extended defects.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Magnetic Ni-N-Ni Centers in N-substituted NiO

Here, to explore how anion substitution modifies the existing magnetism in strongly correlated oxides, we investigate local electronic states and magnetic ordering in nickel oxide (NiO) induced by substituting oxygen (O) with nitrogen (N). Each N introduces an additional N 2p hole and modifies the magnetic moment of a neighboring nickel (Ni) cation site, as the exchange interaction between this hole and the Ni $e_{g}$ electrons exceeds the Ni-O-Ni superexchange interaction. This leads to the formation of Ni-N-Ni centers consisting of five spins, without perturbing the antiferromagnetic NiO lattice. These centers are studied using density functional theory and confirmed through high-resolution spectroscopy on N-substituted NiO thin films grown by molecular beam epitaxy. This type of magnetic design may enable future advances in quantum technologies based on strongly correlated materials, such as quantum sensors and spin-based qubits.

Godin, Simon [Univ. of British Columbia, Vancouver↗
DOE OSTI2017

Diversity of Chemical Bonding and Oxidation States in MS 4 Molecules of Group 8 Elements

The geometric and electronic ground-state structures of six MS 4 molecules (M = group-8 metals Fe, Ru, Os, Hs, Sm, and Pu) have been studied by using quantum-chemical density-functional and correlated wave-function approaches. The MS 4 species are compared to analogous MO 4 species recently investi-gated (Inorg. Chem. 2016, 55: 4616). Metal oxidation state (MOS) of high value VIII appears in low- spin singlet Td geometric species (Os,Hs)S 4 and (Ru,Os,Hs)O 4 , whereas low MOS=II appears in high- spin septet D 2d species Fe(S 2 ) 2 and (slightly excited) metastable Fe(O 2 ) 2 . The ground states of all other molecules have intermediate MOS values, containing S 2- , S 2 2- , S2 1- (and resp. O 2- -, O 1- , O 2 2- , O 2 1- ) ligands, bonded by ionic, covalent and correlative contributions.

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

Extended Gutzwiller Approximation for Nonlocal Electron-Electron and Electron-Boson Correlations (I): The Theory

Understanding electron-electron and electron-photon correlations is central to uncovering the fundamental mechanisms governing material properties, particularly in systems where strong interactions give rise to emergent phenomena such as superconductivity, magnetism, and polaritonic effects. These correlations play a pivotal role in cavity quantum materials, where hybridized light-matter states enable quantum control over electronic properties. However, capturing both local and nonlocal correlations in these systems presents a significant theoretical challenge. In this work, we extend the Gutzwiller wavefunction method to include nonlocal electron-photon and electron-electron interactions, providing a unified framework to study the intricate interplay between these effects. Our approach accurately captures the long-range correlations induced by photon exchange, enabling the exploration of exotic quantum phases and the effects of cavity coupling on electronic structure. By benchmarking the method across coupling regimes, we reveal the critical role of nonlocal correlations in stabilizing phases, such as superconducting and insulating states, that are inaccessible through local interactions alone. This generalized Gutzwiller framework offers a versatile tool for understanding and designing materials that harness the transformative potential of strong light-matter coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2021

From Anderson localization on random regular graphs to many-body localization

Highlights: • Anderson transition from ergodicity to localization on random regular graphs (RRG). • Analytical, pool method, and exact-diagonalization study of correlations on RRG. • Many-body localization (MBL) to ergodicity transition: quantum dots and spin chains. • Dynamical eigenstate correlation functions in RRG and MBL problems. • Anderson localization on RRG as a toy model for MBL. The article reviews the physics of Anderson localization on random regular graphs (RRG) and its connections to many-body localization (MBL) in disordered interacting systems. Properties of eigenstate and energy level correlations in delocalized and localized phases, as well at criticality, are discussed. In the many-body part, models with short-range and power-law interactions are considered, as well as the quantum-dot model representing the limit of the “most long-range” interaction. Central themes – which are common to the RRG and MBL problems – include ergodicity of the delocalized phase, localized character of the critical point, strong finite-size effects, and fractal scaling of eigenstate correlations in the localized phase.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Quantum-classical hybrid algorithm using an error-mitigating N -representability condition to compute the Mott metal-insulator transition

Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence, connectivity, and gate errors required for their experimental realization. Here we propose a class of quantumclassical hybrid algorithms that computes the energy from a two-electron reduced density matrix (2-RDM). The 2-RDM is constrained by $N$-representability conditions, constraints for representing an $N$-electron wave function, which mitigate noise from the quantum circuit. We compute the strongly correlated dissociation of doublet H 3 into three hydrogen atoms. The hybrid quantum-classical computer matches the energies from full configuration interaction to 0.1 kcal/mol, one-tenth of “chemical accuracy,” even in the strongly correlated limit of dissociation. Furthermore, the spatial locality of the computed one-electron RDM reveals that the quantum computer accurately predicts the Mott metal-insulator transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Microwave Microscopy and Its Applications

Understanding the nanoscale electrodynamic properties of a material at microwave frequencies is of great interest for materials science, condensed matter physics, device engineering, and biology. With specialized probes, sensitive detection electronics, and improved scanning platforms, microwave microscopy has become an important tool for cutting-edge materials research in the past decade. In this article, we review the basic components and data interpretation of microwave imaging and its broad range of applications. In addition to the general-purpose mapping of permittivity and conductivity, microwave microscopy is now exploited to perform quantitative measurements on semiconductor devices, photosensitive materials, ferroelectric domains and domain walls, and acoustic-wave systems. Implementation of the technique in low-temperature and high-magnetic-field chambers has also led to major discoveries in quantum materials with strong correlation and topological order. We conclude the review with an outlook of the ultimate resolution, operation frequency, and future industrial and academic applications of near-field microwave microscopy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Collapse–revival of quantum discord and entanglement

In this paper the correlations dynamics of two atoms in the case of a micromaser-type system is investigated. Our results predict certain quasi-periodic collapse and revival phenomena for quantum discord and entanglement when the field is in Fock state and the two atoms are initially in maximally mixed state, which is a special separable state. Our calculations also show that the oscillations of the time evolution of both quantum discord and entanglement are almost in phase and they both have similar evolution behavior in some time range. The fact reveals the consistency of quantum discord and entanglement in some dynamical aspects. - Highlights: • The correlations dynamics of two atoms in the case of a micromaser-type system is investigated. • A quasi-periodic collapse and revival phenomenon for quantum discord and entanglement is reported. • A phenomenon of correlations revivals different from that of non-Markovian dynamics is revealed. • The oscillations of time evolution of both quantum discord and entanglement are almost in phase in our system. • Quantum discord and entanglement have similar evolution behavior in some time range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Modulating Oxide‐Based Quantum Materials by Ion Implantation

Ion implantation has emerged as a powerful tool for manipulating and investigating oxide quantum materials, where strong electron correlations give rise to exotic phases and functionalities. This Review examines how controlled ion bombardment enables targeted modulation of structural, electronic, and magnetic properties in complex oxides. Recent advances in ion beam techniques is analyzed that provide unprecedented control over defect profiles, from point defects to extended damage cascades. In application, ion irradiation has demonstrated the ability to tune quantum phenomena including metal‐insulator transitions, magnetism, and superconductivity through selective doping, defect creation, and lattice strain. The ability to write quantum states with nanoscale precision using focused ion beams is opening new paths for quantum device fabrication. Challenges in understanding radiation damage mechanisms in strongly correlated systems is discussed, and identify opportunities for designing quantum functionality through defect‐engineering approaches. The technique's demonstrated capability to write quantum states with nanoscale precision, combined with its compatibility with existing semiconductor processing infrastructure, suggests a clear pathway for translating fundamental discoveries in quantum materials into practical technological applications.

defect engineering↗
DOE OSTI2012

Polarization dependences of electroluminescence and absorption of vertically correlated InAs/GaAs QDs

The results of experimental studies concerning the optical polarization anisotropy of electroluminescence and absorption spectra of systems with a varied number of tunnel-coupled vertically correlated In(Ga)As/GaAs quantum dots (QDs), built into a double-section laser with equal-length sections, are presented. One such system is a QD superlattice exhibiting the Wannier-Stark effect. The involvement of heavyhole ground states in optical transitions for light polarized both in the plane perpendicular to the growth axis (X-Y) and along the growth direction Z of the structure was observed. The degree of polarization anisotropy depends on the height of vertically correlated QDs and the QD superlattice: the total thickness of all In(Ga)As QD layers and GaAs spacers between the QDs, which is related to the Z component of the wave function of heavy-hole ground states for vertically correlated QDs and for the QD superlattice.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Transition to the Haldane phase driven by electron-electron correlations

One of the most famous quantum systems with topological properties, the spin S = 1 antiferromagnetic Heisenberg chain, is well-known to display exotic S = 1/2 edge states. However, this spin model has not been analyzed from the more general perspective of strongly correlated systems varying the electron electron interaction strength. Here, we report the investigation of the emergence of the Haldane edge in a system of interacting electrons – the two orbital Hubbard model—with increasing repulsion strength U and Hund interaction J H . We show that interactions not only form the magnetic moments but also form a topologically nontrivial fermionic many-body ground-state with zero-energy edge states. Specifically, upon increasing the strength of the Hubbard repulsion and Hund exchange, we identify a sharp transition point separating topologically trivial and nontrivial ground-states. Surprisingly, such a behaviour appears already at rather small values of the interaction, in a regime where the magnetic moments are barely developed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Deuteration as a Means to Tune Crystallinity of Conducting Polymers

The effects of deuterium isotope substitution on conjugated polymer chain stacking of poly(3-hexylthiophene) is studied in this paper experimentally by X-ray diffraction (XRD) in combination with gel permeation chromatography and theoretically using density functional theory and quantum molecular dynamics. For four P3HT materials with different levels of deuteration (pristine, main-chain deuterated, side-chain deuterated, and fully deuterated), the XRD measurements show that main-chain thiophene deuteration significantly reduces crystallinity, regardless of the side-chain deuteration. The reduction of crystallinity due to the main-chain deuteration is a quantum nuclear effect resulting from a static zero-point vibrational energy combined with a dynamic correlation of the dipole fluctuations. The quantum molecular dynamics simulations confirm the interchain correlation of the proton–proton and deuteron–deuteron motions but not of the proton–deuteron motion. Thus and finally, isotopic purity is an important factor affecting stability and properties of conjugated polymer crystals, which should be considered in the design of electronic and spintronic devices.

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

Multiple flat bands and topological Hofstadter butterfly in twisted bilayer graphene close to the second magic angle

Significance Multiple flat bands in high-quality twisted bilayer graphene close to the theoretically predicted second magic angle are observed. These well-isolated flat moiré bands host a nontrivial topology which is evidenced by a connecting multiband Hofstadter butterfly spectrum. This work provides a perspective for understanding the emergent quantum phases (i.e., strong correlation and band topology) in twisted bilayer graphene and the fractal Hofstadter spectra of multiple topological bands.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Linear and nonlinear electrostatic modes in a strongly coupled quantum plasma

The properties of linear and nonlinear electrostatic waves in a strongly coupled electron-ion quantum plasma are investigated. In this study, the inertialess electrons are degenerate, while non-degenerate inertial ions are strongly correlated. The ion dynamics is governed by the continuity and the generalized viscoelastic momentum equations. The quantum forces associated with the quantum statistical pressure and the quantum recoil effect act on the degenerate electron fluid, whereas strong ion correlation effects are embedded in generalized viscoelastic momentum equation through the viscoelastic relaxation of ion correlations and ion fluid shear viscosities. Hence, the spectra of linear electrostatic modes are significantly affected by the strong ion coupling effect. In the weakly nonlinear limit, due to ion-ion correlations, the quantum plasma supports a dispersive shock wave, the dynamics of which is governed by the Korteweg-de Vries Burgers' equation. For a particular value of the quantum recoil effect, only monotonic shock structure is observed. Possible applications of our investigation are briefly mentioned.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Role of electron correlation on the adenine dimer interaction for non-equilibrium geometries: a benchmark Quantum Monte Carlo study

The accurate description of non-covalent interactions is critical for understanding the structure, dynamics, and eventual function of biomolecules. The adenine dimer serves as a benchmark system for computational methods due to its role in nucleic acid structures and its rich conformational landscape. In this study, we employ benchmark diffusion quantum Monte Carlo (DMC) methods to investigate the relative energies and role of electron correlation on a set of adenine dimer conformations generated via a search of the potential energy landscape using the global optimizer algorithm. Relative DMC energies are compared against a wide range of density functional theory (DFT) approximation results. We find that although most of the DFT functionals perform well for low-energy structures, their accuracy varies significantly for higher-energy conformations, including stacked and T-shaped structures. A large fraction of the variation is due to the treatment of the van der Waals interaction. BLYP, B3LYP, and PBE0 significantly improve with added D4 dispersion, while the recent r2SCAN-D4 and ωB97M-V functionals show the least scatter and closest agreement with the DMC. These findings highlight the delicate nature of these interactions in biomolecular systems and provide guidance for simulations of their structure and dynamics and for the development of machine learned interatomic potentials.

Washburn, Laurel [ORNL] (ORCID:0000000324179335)↗
DOE OSTI2026

Sparse non-Markovian Noise Modeling of Transmon-Based Multi-Qubit Operations

The influence of noise on quantum dynamics is one of the main factors preventing current quantum processors from performing accurate quantum computations. Sufficient noise characterization and modeling can provide key insights into the effect of noise on quantum algorithms and inform the design of targeted error protection protocols. However, constructing effective noise models that are sparse in model parameters, yet predictive can be challenging. In this work, we present an approach for effective noise modeling of multi-qubit operations on transmon-based devices. Through a comprehensive characterization of seven devices offered by the IBM Quantum Platform, we show that the model can capture and predict a wide range of single- and two-qubit behaviors, including non-Markovian effects resulting from spatiotemporally correlated noise sources. The model’s predictive power is further highlighted through multi-qubit dynamical decoupling demonstrations and an implementation of the variational quantum eigensolver. As a training proxy for the hardware, we show that the model can predict expectation values within a relative error of 0.5%; this is a sevenfold improvement over default hardware noise models. Through these demonstrations, we highlight key error sources in superconducting qubits and illustrate the utility of reduced noise models for predicting hardware dynamics.

open quantum systems & decoherence↗
DOE OSTI2016

Correlation of the nanostructure with optoelectronic properties during rapid thermal annealing of Ga(NAsP) quantum wells grown on Si(001) substrates

Ga(NAsP) quantum wells grown pseudomorphically on Si substrate are promising candidates for optically active light sources in future optoelectronically integrated circuits on Si substrates. As the material is typically grown at low temperatures, it has to be thermally annealed after growth to remove defects and optimize optoelectronic properties. Here we show by quantitative transmission electron microscopy that two different kinds of structural development are associated with the annealing. First of all, the quantum well homogeneity improves with increasing annealing temperature. For annealing temperatures above 925 °C the composition becomes less homogeneous again. Second, voids form in the quantum well for annealing temperatures above 850 °C. Their density and size increase continuously with increasing annealing temperature. These results are correlated to the optical properties of the samples, where we find from temperature-dependent photoluminescence measurements two scales of disorder, which show the same temperature dependence as the structural properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A general non-Abelian density matrix renormalization group algorithm with application to the C{sub 2} dimer

We extend our previous work [S. Sharma and G. K.-L. Chan, J. Chem. Phys. 136, 124121 (2012)], which described a spin-adapted (SU(2) symmetry) density matrix renormalization group algorithm, to additionally utilize general non-Abelian point group symmetries. A key strength of the present formulation is that the requisite tensor operators are not hard-coded for each symmetry group, but are instead generated on the fly using the appropriate Clebsch-Gordan coefficients. This allows our single implementation to easily enable (or disable) any non-Abelian point group symmetry (including SU(2) spin symmetry). We use our implementation to compute the ground state potential energy curve of the C{sub 2} dimer in the cc-pVQZ basis set (with a frozen-core), corresponding to a Hilbert space dimension of 10{sup 12} many-body states. While our calculated energy lies within the 0.3 mE{sub h} error bound of previous initiator full configuration interaction quantum Monte Carlo and correlation energy extrapolation by intrinsic scaling calculations, our estimated residual error is only 0.01 mE{sub h}, much more accurate than these previous estimates. Due to the additional efficiency afforded by the algorithm, the excitation energies (T{sub e}) of eight lowest lying excited states: a{sup 3}Π{sub u}, b{sup 3}Σ{sub g}{sup −}, A{sup 1}Π{sub u}, c{sup 3}Σ{sub u}{sup +}, B{sup 1}Δ{sub g}, B{sup ′1}Σ{sub g}{sup +}, d{sup 3}Π{sub g}, and C{sup 1}Π{sub g} are calculated, which agree with experimentally derived values to better than 0.06 eV. In addition, we also compute the potential energy curves of twelve states: the three lowest levels for each of the irreducible representations {sup 1}Σ{sub g}{sup +}, {sup 1}Σ{sub u}{sup +}, {sup 1}Σ{sub g}{sup −}, and {sup 1}Σ{sub u}{sup −}, to an estimated accuracy of 0.1 mE{sub h} of the exact result in this basis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗