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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Solution of two-body relativistic bound state equations with confining plus Coulomb interactions

Studies of meson spectroscopy have often employed a nonrelativistic Coulomb plus Linear Confining potential in position space. However, because the quarks in mesons move at an appreciable fraction of the speed of light, it is necessary to use a relativistic treatment of the bound state problem. Such a treatment is most easily carried out in momentum space. However, the position space Linear and Coulomb potentials lead to singular kernels in momentum space. Using a subtraction procedure we show how to remove these singularities exactly and thereby solve the Schroedinger equation in momentum space for all partial waves. Furthermore, we generalize the Linear and Coulomb potentials to relativistic kernels in four dimensional momentum space. Again we use a subtraction procedure to remove the relativistic singularities exactly for all partial waves. This enables us to solve three dimensional reductions of the Bethe-Salpeter equation. We solve six such equations for Coulomb plus Confining interactions for all partial waves.

Maung, Khin Maung↗
DOE OSTI2020

Zero-energy bound states in the high-temperature superconductors at the two-dimensional limit

Majorana zero modes (MZMs) that obey the non-Abelian statistics have been intensively investigated for potential applications in topological quantum computing. The prevailing signals in tunneling experiments “fingerprinting” the existence of MZMs are the zero-energy bound states (ZEBSs). However, nearly all of the previously reported ZEBSs showing signatures of the MZMs are observed in difficult-to-fabricate heterostructures at very low temperatures and additionally require applied magnetic field. Here, by using in situ scanning tunneling spectroscopy, we detect the ZEBSs upon the interstitial Fe adatoms deposited on two different high-temperature superconducting one-unit-cell iron chalcogenides on SrTiO 3 (001). The spectroscopic results resemble the phenomenological characteristics of the MZMs inside the vortex cores of topological superconductors. Our experimental findings may extend the MZM explorations in connate topological superconductors toward an applicable temperature regime and down to the two-dimensional (2D) limit.

Science & Technology - Other Topics↗
DOE OSTI2021

The Low-Lying Electronic States of NO 2 : Potential Energy and Dipole Surfaces, Bound States, and Electronic Absorption Spectrum

Nitrogen dioxide, NO 2 , is a free radical composed of the two most abundant elements in Earth’s atmosphere, nitrogen and oxygen, and is relevant to atmospheric and combustion chemistry. The electronic structure of even its lowest-lying states is remarkably complex, with various conical intersections and Renner–Teller pairings, giving rise to complex and perturbed vibronic states. Here we report some analysis of the 18 molecular states of doublet spin-multiplicity formed by combining ground-state N( 4 S u ) and O( 3 P g ) atoms. In this work, three-dimensional potential energy surfaces were fit at the MRCI(Q)-F12/VTZ-F12 level, describing the lowest four ($\tilde X$, $\tilde A$, $\tilde B$, and $\tilde C$) electronic states. A properties-based diabatization procedure was applied to accommodate the intersections, producing energies in a quasidiabatic representation and yielding couplings that were also fit into surfaces. The low-lying vibrational levels on the ground $\tilde X$ state were computed and compared with experimental measurements. Compared to experiment, the lowest 125 calculated vibrational levels (up to 8500 cm –1 above the zero-point energy) have a root-mean-squared error of 16.5 cm –1 . In addition, dipole moments for each of the lowest four electronic states—and the transition dipoles between them—were also computed and fit. With the coupled energy and dipole surfaces, the electronic spectrum was calculated in absolute intensity and compared with experimental measurements. Detailed structure in the experimental spectrum was successfully reproduced, and the total integrated intensity matches experiment to an accuracy of ~1.5% with no empirical adjustments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Beyond Conventional Sensing: Hybrid Plasmonic Metasurfaces and Bound States in the Continuum

Fano resonances result from the strong coupling and interference between a broad background state and a narrow, almost discrete state, leading to the emergence of asymmetric scattering spectral profiles. Under certain conditions, Fano resonances can experience a collapse of their width due to the destructive interference of strongly coupled modes, resulting in the formation of bound states in the continuum (BIC). In such cases, the modes are simultaneously localized in the nanostructure and coexist with radiating waves, leading to an increase in the quality factor, which is virtually unlimited. In this work, we report on the design of a layered hybrid plasmonic-dielectric metasurface that facilitates strong mode coupling and the formation of BIC, resulting in resonances with a high quality factor. We demonstrate the possibility of controlling Fano resonances and tuning Rabi splitting using the nanoantenna dimensions. We also experimentally demonstrate the generalized Kerker effect in a binary arrangement of silicon nanodisks, which allows for the tuning of the collective modes and creates new photonic functionalities and improved sensing capabilities. Our findings have promising implications for developing plasmonic sensors that leverage strong light-matter interactions in hybrid metasurfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Twisted moiré photonic crystal enabled optical vortex generation through bound states in the continuum

The twisted stacking of two layered crystals has led to the emerging moiré physics as well as intriguing chiral phenomena such as chiral phonon and photon generation. In this work, we identified and theoretically formulated a non-trivial twist-enabled coupling mechanism in twisted bilayer photonic crystal (TBPC), which connects the bound state in the continuum (BIC) mode to the free space through the twist-enabled channel. Moreover, the radiation from TBPC hosts an optical vortex in the far field with both odd and even topological orders. We quantitatively analyzed the twist-enabled coupling between the BIC mode and other non-local modes in the photonic crystals, giving rise to radiation carrying orbital angular momentum. The optical vortex generation is robust against geometric disturbance, making TBPC a promising platform for well-defined vortex generation. As a result, TBPCs not only provide a new approach to manipulating the angular momentum of photons, but may also enable novel applications in integrated optical information processing and optical tweezers. Our work broadens the field of moiré photonics and paves the way toward the novel application of moiré physics.

42 ENGINEERING↗
DOE OSTI2021

Achieving extreme light confinement in low-index dielectric resonators through quasi-bound states in the continuum

Obtaining large field enhancement in low-refractive-index dielectric materials is highly relevant to many photonic and quantum optics applications. However, confining light in these materials is challenging, owing to light leakage through coupling to continuum modes in the surrounding environment. Here, we investigate the possibility of achieving high quality factors in low-index dielectric resonators through the bound states in the continuum (BIC). Our simulations demonstrate that destructive interference between leaky modes can be achieved by tuning the geometrical parameters of the resonator arrays, leading to the emergence of quasi-BIC in resonators that have a small index contrast to the underlying substrates. The resultant large field enhancement gives rise to giant quality factors and Purcell effects. By introducing vertical mirror symmetry, the quasi-BIC can be tuned into an ideal BIC. In addition, the quasi-BIC can modify the emission patterns of the coupled emitters, rendering highly directional and focused far-field emission. These findings may provide a path for the practical implementation of photonic and quantum devices based on low-index dielectric materials.

42 ENGINEERING↗
DOE OSTI2020

Two-magnon bound states in the Kitaev model in a [111] field

It is now well established that the Kitaev honeycomb model in a magnetic field along the [111] direction harbors an intermediate gapless quantum spin liquid (QSL) phase sandwiched between a gapped non-Abelian QSL at low fields $H < H_{c1}$ and a partially polarized phase at high fields $H > H_{c2}$. Here, we analyze the low-field and high-field phases and phase transitions in terms of single- and two-magnon excitations using exact diagonalization and density matrix renormalization group methods. In this work, we find that the energy to create a bound state of two-magnon $Δ_p$ becomes lower than the energy to create a single spin flip $Δ_s$ near $H_{c2}$. In the entire Kitaev spin liquid, $Δ_p < Δ_s$ and both gaps vanish at $H_{c2}$. We make testable predictions for magnon pairing that could be observable in Raman scattering measurements on Kitaev QSL candidate materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Circuit Quantum Electrodynamics in Hyperbolic Space: From Photon Bound States to Frustrated Spin Models

Circuit quantum electrodynamics is one of the most promising platforms for efficient quantum simulation and computation. In recent groundbreaking experiments, the immense flexibility of superconducting microwave resonators was utilized to realize hyperbolic lattices that emulate quantum physics in negatively curved space. Here we investigate experimentally feasible settings in which a few superconducting qubits are coupled to a bath of photons evolving on the hyperbolic lattice. We compare our numerical results for finite lattices with analytical results for continuous hyperbolic space on the Poincaré disk. We find good agreement between the two descriptions in the long-wavelength regime. We show that photon-qubit bound states have a curvature-limited size. We propose to use a qubit as a local probe of the hyperbolic bath, for example, by measuring the relaxation dynamics of the qubit. We find that, although the boundary effects strongly impact the photonic density of states, the spectral density is well described by the continuum theory. We show that interactions between qubits are mediated by photons propagating along geodesics. We demonstrate that the photonic bath can give rise to geometrically frustrated hyperbolic quantum spin models with finite-range or exponentially decaying interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Theoretical study of the HCS + –H 2 van der Waals complex: potential energy surface, rovibrational bound states, and rotationally inelastic collisional cross sections

An accurate ground-state intermolecular potential energy surface (PES) was calculated for the HCS + –H 2 complex. The surface was constructed from 3023 ab initio energies, computed with explicitly correlated coupled-cluster theory, CCSD(T)-F12b, with extrapolation to the complete basis set limit (VTZ-F12/VQZ-F12). The new 4D PES was used to compute rovibrational energies, rota- tional constants, and close-coupling quantum scattering calculations at low collision energies. A symmetry-adapted Lanczos algorithm was used to variationally compute the low-lying rovibrational bound states. Rotational constants for states of two isomers were determined from the energy levels and reported in hopes of motivating experiments. The rotationally inelastic state-to-state cross sections of HCS + by collision with para- and ortho-H 2 were computed and compared, and trends and propensities are discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

SpectrumSDT: A program for parallel calculation of coupled rotational-vibrational energies and lifetimes of bound states and scattering resonances in triatomic systems

In this work, we present SpectrumSDT – a program for calculations of energies and lifetimes of bound rotational-vibrational states below and scattering resonances above the dissociation threshold on a global potential energy surface of a triatomic system, which may include stable molecules, weekly-bound van-der-Waals complexes, and unbound atom + diatom scattering systems. Large-amplitude vibrational motion is treated explicitly using hyper-spherical coordinates. Three options for the rotational-vibrational interaction are supported: uncoupled (symmetric top rotor), partially coupled (to include interaction between several nearest states only) and full-coupled (vibrating asymmetric-top rotor). In addition to energies and lifetimes, SpectrumSDT is able to integrate ro-vibrational wave functions over the user-defined regions of potential energy surface, which helps to classify these states. In this release of the code, SpectrumSDT is limited to ABA-type molecules with wave functions that do not extend into the regions near Eckart singularities.

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

Reduced-basis method for few-body bound-state emulation

Recent advances in both theoretical and computational methods have enabled large-scale, precision calculations of the properties of atomic nuclei. With the growing complexity of modern nuclear theory, however, also comes the need for novel methods to perform systematic studies and quantify the uncertainties of models when confronted with experimental data. Here, this study presents an application of such an approach, the reduced basis method, to substantially lower computational costs by constructing a significantly smaller Hamiltonian subspace informed by previous solutions. Our method shows comparable efficiency and accuracy to other dimensionality reduction techniques on an artificial three-body bound system while providing a richer representation of physical information in its projection and training subspace. This methodological advancement can be applied in other contexts and has the potential to greatly improve our ability to systematically explore theoretical models and thus enhance our understanding of the fundamental properties of nuclear systems.

cluster models↗