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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Generalized parton distributions and gravitational form factors at large momentum transfer

Within the soft collinear effective theory (SCET), we derive a factorization theorem which resums Sudakov logarithms (α s ln 2 ( –t)) n to all orders in the quark-in-quark generalized parton distribution (GPD) at large momentum transfer t, and perform a consistency check to one-loop. We show that the same Sudakov factor appears in the ‘Feynman’ contribution to the GPDs of the nucleon. Our result enables the resummation of all the large logarithms ln Q 2 and ln 2 t in exclusive processes with two hard scales Λ$^{2}_{QCD}$ ≪ |t| ≪ Q 2 . We also present a SCET power counting analysis of the Feynman contributions to the GPDs and show that the x-dependence of GPDs factorizes at large-t with controlled corrections. This in particular implies that any ratio of GPD moments such as the electromagnetic and gravitational form factors (GFF) is perturbatively calculable in this approximation. Furthermore, we identify a novel order α s power-law t-dependence in the GPD and the D-type GFF that will dominate over the standard order α$^{2}_{s}$ ‘leading twist’ asymptotic contribution in the phenomenologically relevant region of t.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Heterostructural interface engineering for ultrawide-gap nitrides from first principles: Ta C / Al N and Ta C / Ga N rocksalt-wurtzite interfaces

Epitaxial lattice matching is an important condition for the formation of coherent interfaces with low defect densities. However, lattice-matched substrates with the same crystal structure as the active layer are often not available, suggesting opportunities for utilizing heterostructural interfaces. For example, at high Al contents that are interesting for ultrawide-gap applications in power electronics, Al x ⁢Ga 1-x ⁢N semiconductor alloys in the (0001) orientation of the wurtzite (wz) structure become lattice-matched to (111)-oriented rocksalt (rs) Ta⁢C substrates. To predict the expected interface atomic structures under different synthesis conditions, we perform high-throughput density-functional-theory calculations, using an algorithm for systematic sampling of the possible stacking sequences of the atomic layers on the in-plane hexagonal lattice. The approach considers octahedral, tetrahedral, and prismatic coordination motifs, and is generally applicable for the modeling of commensurate rs/wz heterostructural interfaces. Our results provide guidance for synthesis control of substrate-film bonding and the polarity of ultrawide-gap Al x⁢ Ga 1-x⁢ N alloys on Ta⁢C substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Revealing short- and long-range Li-ion diffusion in Li 2 MnO 3 from finite-temperature dynamical mean field theory

Li 2 MnO 3 is a key component of Li-excess layered cathodes of the form (1 − x), LiMO 2 + x, Li 2 MnO 3 (M = Mn, Ni, Co, …), yet its role in setting Li-ion transport limitations remains under debate. Here, in this study, we combine DFT+U, finite-temperature DFT+DMFT with a continuous-time quantum Monte Carlo impurity solver, and nudged-elastic-band (NEB) calculations to study Li + migration in paramagnetic Li 2 MnO 3 in the presence of a single Li vacancy. Evaluating DMFT total energies along the DFT+U NEB geometries reveals that dynamical correlations strongly renormalize the lowest-barrier processes, reducing the activation energies to E a = 0.18 eV for the shortest-range hop and E a = 0.50 eV for the next-lowest (transport-controlling) step. The 0.18 eV barrier quantitatively reproduces the short-range activation energy from µ+SR, while the 0.50 eV barrier is consistent with the long-range transport scale extracted from ac-impedance measurements. This single-vacancy, paramagnetic DMFT description thus provides a unified interpretation of local and macroscopic probes without invoking clustered vacancy configurations or strong extrinsic disorder, consistent with nearly stoichiometric Li 2 MnO 3 powders. More broadly, our results highlight finite-temperature dynamical correlations as an essential ingredient for predicting ionic migration energetics in correlated oxide electrodes.

Lee, Alex Taekyung [University of Illinois, Chicag↗
DOE OSTI2024

Random insights into the complexity of two-dimensional tensor network calculations

Projected entangled pair states (PEPS) offer memory-efficient representations of some quantum many-body states that obey an entanglement area law and are the basis for classical simulations of ground states in two-dimensional (2d) condensed matter systems. However, rigorous results show that exactly computing observables from a 2d PEPS state is generically a computationally hard problem. Yet approximation schemes for computing properties of 2d PEPS are regularly used, and empirically seen to succeed, for a large subclass of (“not too entangled”) condensed matter ground states. Adopting the philosophy of random matrix theory, in this work, we analyze the complexity of approximately contracting a 2d random PEPS by exploiting an analytic mapping to an effective replicated statistical mechanics model that permits a controlled analysis at a large bond dimension. Through this statistical-mechanics lens, we argue that (i) although approximately sampling wave-function amplitudes of random PEPS faces a computational-complexity phase transition above a critical bond dimension, and (ii) one can generically efficiently estimate the norm and correlation functions for any finite bond dimension. Furthermore, these results are supported numerically for various bond-dimension regimes. It is an important open question whether the above results for random PEPS apply more generally also to PEPS representing physically relevant ground states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1993

Analytic Theory and Control of the Motion of Spinning Rigid Bodies

Numerical simulations are often resorted to, in order to understand the attitude response and control characteristics of a rigid body. However, this approach in performing sensitivity and/or error analyses may be prohibitively expensive and time consuming, especially when a large number of problem parameters are involved. Thus, there is an important role for analytical models in obtaining an understanding of the complex dynamical behavior. In this dissertation, new analytic solutions are derived for the complete attitude motion of spinning rigid bodies, under minimal assumptions. Hence, we obtain the most general solutions reported in the literature so far. Specifically, large external torques and large asymmetries are included in the problem statement. Moreover, problems involving large angular excursions are treated in detail. A new tractable formulation of the kinematics is introduced which proves to be extremely helpful in the search for analytic solutions of the attitude history of such kinds of problems. The main utility of the new formulation becomes apparent however, when searching for feedback control laws for stabilization and/or reorientation of spinning spacecraft. This is an inherently nonlinear problem, where standard linear control techniques fail. We derive a class of control laws for spin axis stabilization of symmetric spacecraft using only two pairs of gas jet actuators. Practically, this could correspond to a spacecraft operating in failure mode, for example. Theoretically, it is also an important control problem which, because of its difficulty, has received little, if any, attention in the literature. The proposed control laws are especially simple and elegant. A feedback control law that achieves arbitrary reorientation of the spacecraft is also derived, using ideas from invariant manifold theory. The significance of this research is twofold. First, it provides a deeper understanding of the fundamental behavior of rigid bodies subject to body-fixed torques. Assessment of the analytic solutions reveals that they are very accurate; for symmetric bodies the solutions of Euler's equations of motion are, in fact, exact. Second, the results of this research have a fundamental impact on practical scientific and mechanical applications in terms of the analysis and control of all finite-sized rigid bodies ranging from nanomachines to very large bodies, both man made and natural. After all, Euler's equations of motion apply to all physical bodies, barring only the extreme limits of quantum mechanics and relativity.

Tsiotras, Panagiotis↗
DOE OSTI2025

Nanoscale modulation of flat bands via controllable charge density wave defects in 4⁢𝐻⁡𝑏−Ta⁢S 2

Electron correlation is a main driver of exotic quantum phases and their interplay. The 4H b-TaS 2 system, possessing an intrinsic heterostructure of 1T- and 1H -TaS 2 monolayers, offers a unique opportunity to control electron correlation by distorting the atomic lattice or tuning interlayer coupling. Here, we investigated intrinsically deformed charge-density waves (CDWs) in the 1T layer of 4H b-TaS 2 to elucidate and control their effects on flat bands using scanning tunneling microscopy and spectroscopy (STM/S) combined with first-principles calculations. We identified two types of CDW defects: Type 1 has structural distortion and locally suppressed flat bands, while Type 2 features an increased flat band filling factor of intact CDW structure. Density functional theory calculations indicate that a sulfur vacancy in the 1T layer distorts the CDW structure and gives rise to a Type 1, whereas a sulfur vacancy in the 1H layer reduces the interlayer charge transfer and leads to a Type 2. Furthermore, we demonstrated creating and erasing individual CDW defects via STM manipulation. Here, our findings provide a pathway to not only tune flat bands but also selectively manipulate the interaction between CDW, the atomic lattice, and interlayer coupling in strongly correlated systems with atomic precision.

Charge density waves↗
DOE OSTI2025

Bidirectional Ultrafast Control of Charge Density Waves via Phase Competition

The intricate competition between coexisting charge density waves (CDWs) can lead to rich phenomena, offering unique opportunities for phase manipulation through electromagnetic stimuli. Here, leveraging time-resolved x-ray diffraction, we demonstrate ultrafast control of a CDW in EuTe 4 upon optical excitation. At low excitation intensities, the amplitude of one of the coexisting CDW orders increases at the expense of the competing CDW, whereas at high intensities, it exhibits a nonmonotonic temporal evolution characterized by both enhancement and reduction. This transient bidirectional controllability, tunable by adjusting photoexcitation intensity, arises from the interplay between optical quenching and phase-competition-induced enhancement. Our findings, supported by phenomenological time-dependent Ginzburg-Landau theory simulations, not only clarify the relationship between the two CDWs in EuTe 4 , but also highlight the versatility of optical control over order parameters enabled by phase competition.

charge density waves↗
DOE OSTI2021

DFT Mechanism Studies: Biomimetic 1,4-NADH Chemoselective, Co-factor Regeneration with [Cp*Rh(bpy)H] + , in Tandem with the Biocatalysis Pathways of a Core Model of the (HLADH)-Zn(II) Mediated Enzyme, in the Enantioselective Reduction of Achiral Ketones to Chiral S-Alcohols

In this study, Quantum Chemical (QC) calculations, utilizing Density Functional Theory (DFT), were performed to investigate the mechanistic aspects of the chemoselective catalyzed reaction of [Cp*Rh(bpy)H] + with the biomimetic NAD + analogues, N-benzylnicotinamide triflate, 1, and β-nicotinamide ribose-5'-methyl phosphate, 2, in the conversion to their 1,4-NADH analogues, 1,4-dihydro-N-benzylnicotinamide, 4, and β-1,4-dihydronicotinamide-5'-ribose methyl phosphate, 5. This reaction was in tandem with the 1,4-NADH dependent HLADH-Zn(II)- catalyzed reduction of achiral ketones to chiral S-alcohols. The [Cp*Rh(bpy)H] + complex, and not its equilibrium tautomer, [η 4 -Cp*HRh(bpy)] + , was found to control the hydride transfer during the biomimetic NAD + /1,4-NADH conversion, through the non-covalent interactions of the biomimetic co-factors with [Cp*Rh(bpy)H] + . The thermodynamics and kinetics for the chiral reduction of the Zn(II) bound ketones, 2-pentanone and 4-phenyl-2-butanone, with co-factor, 4, catalyzed by Zn(SCH 3 ) 2 (Imidazole), a core model of the Zn(II)-based catalytic center of HLADH, was also investigated by the evaluation of two possible reaction pathways: (1) formation of a ZnH from the C4-H hydride transfer of co-factor, 4, followed by reaction of the postulated ZnH with the bound 2-pentanone or 4-phenyl-2-butanone substrate, and (2), the direct C4-H transfer to the bound achiral ketone substrates, to provide the dominant chiral alcohols, S-2-pentanol or S-4-phenyl-2-butanol. The latter pathway was found most viable, and DFT calculations also revealed an essential η 2 -coordination of the 5,6 double bond of co-factor, 4, to the HLADH-Zn(II) metal ion center, upon imidazole decomplexation, providing an asymmetric differentiation of S-η 2 -5,6-1,4-NADH-Zn(II) binding. A proposed new paradigm for the Zn(II)'s non-innocent role in the HLADH-Zn(II) biocatalysis reduction mechanism, for enantioselective hydride transfer to a Zn(II) bound ketone, providing S-alcohols.

1,4 NADH co-factors↗
DOE OSTI2023

Imaging Strain-Localized Single-Photon Emitters in Layered GaSe below the Diffraction Limit

Nanoscale strain control of exciton funneling is an increasingly critical tool for the scalable production of single photon emitters (SPEs) in two-dimensional materials. However, conventional far-field optical microscopies remain constrained in spatial resolution by the diffraction limit and thus can provide only a limited description of nanoscale strain localization of SPEs. Here, we quantify the effects of nanoscale heterogeneous strain on the energy and brightness of GaSe SPEs on nanopillars with correlative cathodoluminescence, photoluminescence, and atomic force microscopy, supported by density functional theory simulations. We report the strain-localized SPEs have a broad range of emission wavelengths from 620 to 900 nm. We reveal substantial strain-controlled SPE wavelength tunability over a ~100 nm spectral range and 2 orders of magnitude enhancement in the SPE brightness at the pillar center due to Type-I exciton funneling. In addition, we show that radiative biexciton cascade processes contribute to observed CL photon superbunching. Also, the GaSe SPEs show excellent stability, where their properties remain unchanged after electron beam exposure. Importantly, we anticipate that this comprehensive study on the nanoscale strain control of two-dimensional SPEs will provide key insights to guide the development of truly deterministic quantum photonics.

2D materials↗
DOE OSTI2023

An analytic approach to quasinormal modes for coupled linear systems

Quasinormal modes describe the ringdown of compact objects deformed by small perturbations. In generic theories of gravity that extend General Relativity, the linearized dynamics of these perturbations is described by a system of coupled linear differential equations of second order. We first show, under general assumptions, that such a system can be brought to a Schrödinger-like form. We then devise an analytic approximation scheme to compute the spectrum of quasinormal modes. We validate our approach using a toy model with a controllable mixing parameter ε and showing that the analytic approximation for the fundamental mode agrees with the numerical computation when the approximation is justified. The accuracy of the analytic approximation is at the (sub-) percent level for the real part and at the level of a few percent for the imaginary part, even when ε is of order one. Our approximation scheme can be seen as an extension of the approach of Schutz and Will [1] to the case of coupled systems of equations, although our approach is not phrased in terms of a WKB analysis, and offers a new viewpoint even in the case of a single equation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Auxiliary-state-facilitated phase synchronization phenomena in isolated spin systems

Extending classical synchronization to the quantum domain is of great interest both from the fundamental physics point of view and with a view toward quantum technology applications. This work characterizes phase synchronization of an effective spin-1 system, which is realized by coupling three quantum states with infinite lifetime to auxiliary excited states that have a finite lifetime. Integrating out the excited states, the effective spin-1 model features coherent and incoherent effective couplings. The following are our key findings. (i) Phase synchronization can be controlled by adjusting the phases of the couplings to the excited states. (ii) Unlike in the paradigmatic spin-1 system studied in the literature, where the dissipative couplings describe decay into the limit-cycle state, the effective spin-1 model investigated in this work is governed by a competition between dissipative decay into and out of the limit-cycle state, with the dissipative decay out of the limit-cycle state playing a critical role. (iii) We identify a parameter regime where phase synchronization of the effective spin-1 system is, in the absence of coherent effective couplings, governed entirely by the effective dissipators. The effective spin-1 model is benchmarked through comparisons with master-equation calculations for the full Hilbert space. Physical insights are gained through analytical perturbation theory calculations. In conclusion, our findings, which are expected to hold for a broad class of energy-level and coupling schemes, are examined using hyperfine states of 87 Rb as an example system.

Nonlinear optics↗
DOE OSTI2026

Atomic Manipulation of Single Erbium on GaAs(110): From Adatom Motion to Creation and Control of Bistable Substitutions

We demonstrate atomic-scale control over the position and configuration of single erbium (Er) atoms at the GaAs(110) surface using scanning tunneling microscopy (STM). By applying voltage pulses from the STM tip, we drive Er adatoms to move sequentially among three distinct adsorption sites and controllably substitute into Ga lattice sites. The resulting substitutional Er atoms exhibit two isoelectronic configurations that differ by less than one angstrom in lateral position and can be reversibly switched by additional voltage pulses. Differential conductance spectroscopy shows differences in the unoccupied local electronic states for the two substitutional configurations, and an absence of mid-gap states. Preliminary density functional theory (DFT) calculations support these findings, identifying the most stable adsorption and substitutional sites, their relative binding energies, charge states, and local density of states (LDOS) characteristics. Together, the experimental and theoretical results establish a method for precise, reversible manipulation of rare-earth dopants at semiconductor surfaces, opening a pathway to engineer atomic-scale quantum and optoelectronic functionalities.

Poche, Steven [Ohio State University]↗
DOE OSTI2024

Molecular beam epitaxy synthesis and electrical transport properties of the correlated kagome metal Ni⁢ 3 In

Ni 3 ⁢In is a paramagnetic intermetallic consisting of 𝐴⁢𝐵-stacked Ni-kagome networks. Correlated electron behaviors deviating from the Fermi-liquid form have recently been observed in Ni 3 ⁢In bulk single crystals, attributed to stabilization of a partially flat electronic band near the Fermi level. Synthesis of this system in thin-film form offers unique opportunities for tuning of materials that could aid in identifying the microscopic origin of the non-Fermi-liquid response and exploring the suspected quantum criticality therein. Here, we report the realization of (001)-oriented epitaxial thin films of Ni 3 ⁢In on single-crystal SrTiO 3 (111) substrates by molecular beam epitaxy. Via control of growth conditions, we fabricate high-quality films with quantum fluctuations strongly influencing the physical properties of the system. Analysis of the electrical transport response reveals that intrinsic spin fluctuations in Ni 3 ⁢In may account for the observed non-Fermi-liquid behavior. Such structures may facilitate driving Ni 3 ⁢In across a potential quantum critical phase transition and uncover the role of unusual flat bands in triggering correlated phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

On the use of stereodynamical effects to control cold chemical reactions: The H + D 2 ↔ D + HD case study

Here, quantum calculations are reported for the stereodynamic control of the H + D 2 ↔ D + HD chemical reaction in the energy range of 1–50 K. Stereodynamic control is achieved by a formalism similar to that reported by Perreault et al. [Nat. Chem. 10, 561 (2018)] in recent experimental works in which the alignment of the molecular bond axis relative to the incident relative velocity is controlled by selective preparations of the molecule in a specific or superposition of magnetic projection quantum numbers of the initial molecular rotational level. The approach presented here generalizes the experimental scheme of Perreault et al. and offers additional degree of control through various experimental preparations of the molecular alignment angle. Illustrative results presented for the H + D 2 and D + HD reactions show significant control with the possibility of turning the reaction completely on or off with the appropriate stereodynamic preparation of the molecular state. Various scenarios for maximizing and minimizing the reaction outcomes are identified with the selective preparation of molecular rotational states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Excitation of Bloch Surface Waves in Zero-Admittance Multilayers for High-Sensitivity Sensor Applications

The growing need for classical as well as quantum optical sensing places increasingly stringent requirements upon the desired characteristics of the engendered fields. Specifically, achieving superior field enhancement plays a critical role in applications ranging from chem-bio sensing, Raman and infrared spectroscopies to ion trapping and qubit control in emerging quantum-information science. Due to their low optical losses and ability to exhibit resonant field enhancements, all dielectric multilayers are emerging as an optical material system not only useful to classical photonics and sensing but also of potential to be integrated with quantum materials and quantum sensing. The recently introduced concept of zero-admittance layers [1] within dielectric multilayer materials, enables the creation and control of resonant fields orders of magnitude larger than the exciting field. Here, invoking the zero-admittance concept, we design, fabricate, and characterize an all-dielectric nonabsorbing stack and demonstrate the engendered huge field enhancement. Describing the fields in terms of Bloch surface waves, we connect the surface field to the semiperiodicity in the dielectric domains of the stack. As a specific application of the resonant field, we propose and demonstrate refractive-index sensing for the detection of trace amounts of an analyte. The results include a quantification of the sensitivity of the device with respect to the profile of the exciting field. The experimental results are shown to be in good agreement with theoretical calculations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Simulating non-native cubic interactions on noisy quantum machines

As a milestone for general-purpose computing machines, we demonstrate that quantum processors can be programed to efficiently simulate dynamics that are not native to the hardware. Moreover, on noisy devices without error correction, we show that simulation results are significantly improved when the quantum program is compiled using modular gates instead of a restricted set of standard gates. We demonstrate the general methodology by solving a cubic interaction problem, which appears in nonlinear optics, gauge theories, as well as plasma and fluid dynamics. To encode the non-native Hamiltonian evolution, we decompose the Hilbert space into a direct sum of invariant subspaces in which the nonlinear problem is mapped to a finite-dimensional Hamiltonian simulation problem. Furthermore, in a three-states example, the resultant unitary evolution is realized by a product of approximately 20 standard gates, using which approximately ten simulation steps can be carried out on state-of-the-art quantum hardware before results are corrupted by decoherence. In comparison, the simulation depth is improved by more than an order of magnitude when the unitary evolution is realized as a single cubic gate, which is compiled directly using optimal control. Alternatively, parametric gates may also be compiled by interpolating control pulses. Modular gates thus obtained provide high-fidelity building blocks for quantum Hamiltonian simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Resonant amplification of enzymatic chemical oscillations by oscillating flow

Using theory and simulation, we analyzed the resonant amplification of chemical oscillations that occur due to externally imposed oscillatory fluid flows. The chemical reactions are promoted by two enzyme-coated patches located sequentially on the inner surface of a pipe that transports the enclosed chemical solution. In the case of diffusion-limited systems, the period of oscillations in chemical reaction networks is determined by the rate of the chemical transport, which is diffusive in nature and, therefore, can be effectively accelerated by the imposed fluid flows. In this work, we first identify the natural frequencies of the chemical oscillations in the unperturbed reaction–diffusion system and, then, use the frequencies as a forcing input to drive the system to resonance. We demonstrate that flow-induced resonance can be used to amplify the amplitude of the chemical oscillations and to synchronize their frequency to the external forcing. In particular, we show that even 10% perturbations in the flow velocities can double the amplitude of the resulting chemical oscillations. Particularly, effective control can be achieved for the two-step chemical reactions where during the first half-period, the fluid flow accelerates the chemical flux toward the second catalytic patch, while during the second half-period, the flow amplifies the flux to the first patch. The results can provide design rules for regulating the dynamics of coupled reaction–diffusion processes and can facilitate the development of chemical reaction networks that act as chemical clocks.

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

State predictive information bottleneck

We report the ability to make sense of the massive amounts of high-dimensional data generated from molecular dynamics simulations is heavily dependent on the knowledge of a low-dimensional manifold (parameterized by a reaction coordinate or RC) that typically distinguishes between relevant metastable states, and which captures the relevant slow dynamics of interest. Methods based on machine learning and artificial intelligence have been proposed over the years to deal with learning such low-dimensional manifolds, but they are often criticized for a disconnect from more traditional and physically interpretable approaches. To deal with such concerns, in this work we propose a deep learning based state predictive information bottleneck approach to learn the RC from high-dimensional molecular simulation trajectories. We demonstrate analytically and numerically how the RC learnt in this approach is connected to the committor in chemical physics and can be used to accurately identify transition states. A crucial hyperparameter in this approach is the time delay or how far into the future the algorithm should make predictions about. Through careful comparisons for benchmark systems, we demonstrate that this hyperparameter choice gives useful control over how coarse-grained we want the metastable state classification of the system to be. We thus believe that this work represents a step forward in systematic application of deep learning based ideas to molecular simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗