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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
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Comparing light-front quantization with instant-time quantization

Here in this paper we compare light-front quantization and instant-time quantization both at the level of operators and at the level of their Feynman diagram matrix elements. At the level of operators light-front quantization and instant-time quantization lead to equal light-front time commutation (or anticommutation) relations that appear to be quite different from equal instant-time commutation (or anticommutation) relations. Despite this we show that at unequal times instant-time and light-front commutation (or anticommutation) relations actually can be transformed into each other, with it only being the restriction to equal times that makes the commutation (or anticommutation) relations appear to be so different. While our results are valid for both bosons and fermions, for fermions there are subtleties associated with tip of the light cone contributions that need to be taken care of. At the level of Feynman diagrams we show for non-vacuum Feynman diagrams that the pole terms in four-dimensional light-front Feynman diagrams reproduce the widely used three-dimensional light-front on-shell Hamiltonian Fock space formulation in which the light-front energy and light-front momentum are on shell. Moreover, we show that the contributions of pole terms in non-vacuum instant-time and non-vacuum light-front Feynman diagrams are equal. However, because of circle at infinity contributions we show that this equivalence of pole terms fails for four-dimensional light-front vacuum tadpole diagrams. Then, and precisely because of these circle at infinity contributions, we show that light-front vacuum tadpole diagrams are not only nonzero, they quite remarkably are actually equal to the pure pole term instant-time vacuum tadpole diagrams. Light-front vacuum diagrams are not correctly describable by the on-shell Hamiltonian formalism, and thus not by the closely related infinite momentum frame prescription either. Thus for the light-front vacuum sector we must use the off-shell Feynman formalism as it contains information that is not accessible in the on-shell Hamiltonian Fock space approach. We show that light-front quantization is intrinsically nonlocal, and that for fermions this nonlocality is present in Ward identities. One can project fermion spinors into so-called good and bad components, and both of these components contribute in Ward identities. Central to our analysis is that the transformation from instant-time coordinates and fields to light-front coordinates and fields is a unitary, spacetime-dependent translation. Consequently, not only are instant-time quantization and light-front quantization equivalent, because of general coordinate invariance they are unitarily equivalent.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations

Abstract Understanding the quantum dynamics of spin defects and their coherence properties requires an accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from first principles calculations. We present a real-space approach based on density functional theory for the calculation of spin-Hamiltonian parameters, where only selected atoms are treated at the all-electron level, while the rest of the system is described with the pseudopotential approximation. Our approach permits calculations for systems containing more than 1000 atoms, as demonstrated for defects in diamond and silicon carbide. We show that only a small number of atoms surrounding the defect needs to be treated at the all-electron level, in order to obtain an overall all-electron accuracy for hyperfine and zero-field splitting tensors. We also present results for coherence times, computed with the cluster correlation expansion method, highlighting the importance of accurate spin-Hamiltonian parameters for quantitative predictions of spin dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantum algorithm for electronic band structures with local tight-binding orbitals

While the main thrust of quantum computing research in materials science is to accurately measure the classically intractable electron correlation effects due to Coulomb repulsion, designing optimal quantum algorithms for simpler problems with well-understood solutions is a useful tactic to advance our quantum “toolbox”. With this in mind, we consider the quantum calculation of a periodic system’s single-electron band structure over a path through reciprocal space. Previous efforts have used the Variational Quantum Eigensolver algorithm to solve the energy of each band, which involves numerically optimizing the parameters of a variational quantum circuit to minimize a cost function, constructed as the expectation value of a Hamiltonian operator. Traditionally, a unique Hamiltonian operator is constructed for each k-point, so that many cost functions, each with their own parameter space, must be optimized to generate a single band. Similarly, calculating higher bands than the first has traditionally involved modifying the cost function with additional overlap terms to ensure higher-energy eigenstates are orthogonal to those of lower bands. In this paper, we adopt a direct space approach, using a novel hybrid first/second-quantized qubit mapping which allows us to construct a single Hamiltonian, and a single cost-function, suitable for solving the entire electronic band structure. In contrast to previous approaches, the k-point and the band index are selected by additional parameters in our quantum circuit, rather than through modifications to the cost function. The result is a technically and conceptually simpler approach to band structure calculations on a quantum computer. Moreover, we expect that the tools developed herein will motivate new strategies for tackling highly-correlated materials beyond the grasp of classical computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Real-space solution to the electronic structure problem for nearly a million electrons

We report a Kohn–Sham density functional theory calculation of a system with more than 200 000 atoms and 800 000 electrons using a real-space high-order finite-difference method to investigate the electronic structure of large spherical silicon nanoclusters. Our system of choice was a 20 nm large spherical nanocluster with 202 617 silicon atoms and 13 836 hydrogen atoms used to passivate the dangling surface bonds. To speed up the convergence of the eigenspace, we utilized Chebyshev-filtered subspace iteration, and for sparse matrix–vector multiplications, we used blockwise Hilbert space-filling curves, implemented in the PARSEC code. For this calculation, we also replaced our orthonormalization + Rayleigh–Ritz step with a generalized eigenvalue problem step. We utilized all of the 8192 nodes (458 752 processors) on the Frontera machine at the Texas Advanced Computing Center. We achieved two Chebyshev-filtered subspace iterations, yielding a good approximation of the electronic density of states. Our work pushes the limits on the capabilities of the current electronic structure solvers to nearly 106 electrons and demonstrates the potential of the real-space approach to efficiently parallelize large calculations on modern high-performance computing platforms.

Chemistry↗
DOE OSTI2022

Low-energy moiré phonons in twisted bilayer van der Waals heterostructures

We develop a low-energy continuum model for phonons in twisted moiré bilayers, based on a configuration-space approach. In this approach, interatomic force constants are obtained from density functional theory (DFT) calculations of untwisted bilayers with various in-plane shifts. This allows for efficient computation of phonon properties for any small twist angle, while maintaining DFT-level accuracy. Based on this framework, we show how the low-energy phonon modes, including interlayer shearing and layer-breathing modes, vary with the twist angle. As the twist angle decreases, the frequencies of the low-energy modes are reordered and the atomic displacement fields corresponding to phonon eigenmodes break translational symmetry, developing periodicity on the moiré length scale. Here, we demonstrate the capabilities of our model by calculating the phonon properties of three specific structures: bilayer graphene, bilayer molybdenum disulfide (MoS 2 ), and molybdenum diselenide-tungsten diselenide (MoSe 2 -WSe 2 ).

2-dimensional systems↗
DOE OSTI2022

Role of non-Gaussian quantum fluctuations in neutrino entanglement

The flavor evolution of neutrinos in environments with large neutrino number densities is an open problem at the nexus of astrophysics and neutrino flavor physics. Among the many unanswered questions pertaining to this problem, it remains to be determined whether neutrino-neutrino coherent scattering can give rise to nontrivial quantum entanglement among neutrinos, and whether this can affect the flavor evolution in a meaningful way. To gain further insight into this question, here we study a simple system of two interacting neutrino beams and obtain the exact phase space explored by this system using the Husimi quasiprobability distribution. We observe that the entanglement induced by the coupling leads to strong delocalization in phase-space with largely non-Gaussian quantum fluctuations. The link between the neutrino entanglement and quantum fluctuations is illustrated using the one- and two-neutrino entropy. In addition, we propose an approximate phase-space method to describe the interacting neutrinos problem, where the exact evolution is replaced by a set of independent mean-field evolutions with a statistical sampling of the initial conditions. The phase-space approach provides a simple and accurate method to describe the gross features of the neutrino entanglement problem. Applications are shown using time-independent and time-dependent Hamiltonians in the nonadiabatic regime.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Phase-space methods for neutrino oscillations: Extension to multibeams

The phase-space approach (PSA), which was originally introduced in Lacroix [] to describe neutrino flavor oscillations for interacting neutrinos emitted from stellar objects is extended to describe arbitrary numbers of neutrino beams. The PSA is based on mapping the quantum fluctuations into a statistical treatment by sampling initial conditions followed by independent mean-field evolution. A new method is proposed to perform this sampling that allows treating an arbitrary number of neutrinos in each neutrino beams. We validate the technique successfully and confirm its predictive power on several examples where a reference exact calculation is possible. We show that it can describe many-body effects, such as entanglement and dissipation induced by the interaction between neutrinos. Due to the complexity of the problem, exact solutions can only be calculated for rather limited cases, with a limited number of beams and/or neutrinos in each beam. The PSA approach considerably reduces the numerical cost and provides an efficient technique to accurately simulate arbitrary numbers of beams. Examples of PSA results are given here, including up to 200 beams with time-independent or time-dependent Hamiltonians. We anticipate that this approach will be useful to bridge exact microscopic techniques with more traditional transport theories used in neutrino oscillations. It will also provide important reference calculations for future quantum computer applications where other techniques are not applicable to classical computers. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Lorentzian OPE inversion formula: A geometric perspective

We give a new perspective on the Lorentzian operator product expansion inversion formula [S. Caron-Huot, Analyticity in spin in conformal theories, .; D. Simmons-Duffin, D. Stanford, and E. Witten, A spacetime derivation of the Lorentzian OPE inversion formula, .], building on [P. Agarwal , companion paper, Embedding space approach to Lorentzian CFT amplitudes and causal spherical functions, .]. We introduce an “auxiliary” fourpoint function that can be related to the traditionally defined ones via a Radon transform. The Mellin amplitudes associated with this auxiliary function can be shown to be equivalent to the conventional partial wave amplitudes. This has the intuitive geometrical meaning of a generalization of the projection-slice theorem. Published by the American Physical Society 2025

Agarwal, Pulkit (ORCID:0000000346581691)↗
DOE OSTI2025

Topological Phenomena in Artificial Quantum Materials Revealed by Local Chern Markers

A striking example of frustration in physics is Hofstadter’s butterfly, a fractal structure that emerges from the competition between a crystal’s lattice periodicity and the magnetic length of an applied field. Current methods for predicting the topological invariants associated with Hofstadter’s butterfly are challenging or impossible to apply to a range of materials, including those that are disordered or lack a bulk spectral gap. Here, in this work, we demonstrate a framework for predicting a material’s local Chern markers using its position-space description and validate it against experimental observations of quantum transport in artificial graphene in a semiconductor heterostructure, inherently accounting for fabrication disorder strong enough to close the bulk spectral gap. By resolving local changes in the system’s topology, we reveal the topological origins of antidot-localized states that appear in artificial graphene in the presence of a magnetic field. Moreover, we show the breadth of this framework by simulating how Hofstadter’s butterfly emerges from an initially unpatterned 2D electron gas as the system’s potential strength is increased and predict that artificial graphene becomes a topological insulator at the critical magnetic field. Overall, we anticipate that a position-space approach to determine a material’s Chern invariant without requiring prior knowledge of its occupied states or bulk spectral gaps will enable a broad array of fundamental inquiries and provide a novel route to material discovery, especially in metallic, aperiodic, and disordered systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Skyrme–Hartree–Fock–Bogoliubov mass models on a 3D mesh: IIb. Fission properties of BSkG2

Large-scale models of nuclear structure are currently the only way to provide consistent datasets for the many properties of thousands of exotic nuclei that are required by nucleosynthesis simulations. In [W. Ryssens et al., Eur. Phys. J. A 58, 246 (2022)], we recently presented the new BSkG2 model based on an energy density functional of the Skyrme type. Relying on a flexible three-dimensional coordinate representation of the nucleus, the model takes into account both triaxial deformation and time-reversal symmetry breaking. BSkG2 achieves a state-of-the-art global description of nuclear ground state (g.s.) properties and reproduces in particular the known masses with a root-mean-square (rms) deviation of 678 keV. Moving beyond g.s. properties, the model also reproduces all empirical values for the primary and secondary barriers as well as isomer excitation energies of actinide nuclei with rms deviations below 500 keV, i.e. with unprecedented accuracy. Here we discuss in detail the extension of our framework to the calculation of the fission barriers of 45 actinide nuclei, including odd-mass and odd-odd systems. We focus in particular on the impact of symmetry breaking which is key to the accuracy of the model: we allow systematically for axial, reflection and time-reversal symmetry breaking. The effect of the latter on the fission properties of odd-mass and odd-odd nuclei is small, but we find that allowing for shapes with triaxial or octupole deformation, as well as shapes with both, is crucial to achieving this accuracy. Here, the numerical accuracy of our coordinate space approach, the variety of nuclear configurations explored and the simultaneous successful description of fission properties and known masses makes BSkG2 the tool of choice for the large-scale study of nuclear structure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Duality and form factors in the thermally deformed two-dimensional tricritical Ising model

The thermal deformation of the critical point action of the 2D tricritical Ising model gives rise to an exact scattering theory with seven massive excitations based on the exceptional E_7 E 7 Lie algebra. The high and low temperature phases of this model are related by duality. This duality guarantees that the leading and sub-leading magnetisation operators, \sigma(x) σ ( x ) and \sigma'(x) σ ′ ( x ) , in either phase are accompanied by associated disorder operators, \mu(x) μ ( x ) and \mu'(x) μ ′ ( x ) . Working specifically in the high temperature phase, we write down the sets of bootstrap equations for these four operators. For \sigma(x) σ ( x ) and \sigma'(x) σ ′ ( x ) , the equations are identical in form and are parameterised by the values of the one-particle form factors of the two lightest \mathbb{Z}_2 ℤ 2 odd particles. Similarly, the equations for \mu(x) μ ( x ) and \mu'(x) μ ′ ( x ) have identical form and are parameterised by two elementary form factors. Using the clustering property, we show that these four sets of solutions are eventually not independent; instead, the parameters of the solutions for \sigma(x)/\sigma'(x) σ ( x ) / σ ′ ( x ) are fixed in terms of those for \mu(x)/\mu'(x) μ ( x ) / μ ′ ( x ) . We use the truncated conformal space approach to confirm numerically the derived expressions of the matrix elements as well as the validity of the \Delta Δ -sum rule as applied to the off-critical correlators. We employ the derived form factors of the order and disorder operators to compute the exact dynamical structure factors of the theory, a set of quantities with a rich spectroscopy which may be directly tested in future inelastic neutron or Raman scattering experiments.

Cortes Cubero, Axel↗
DOE OSTI2022

Role of non-gaussian quantum fluctuations in neutrino entanglement

The flavor evolution of neutrinos in environments with large neutrino number densities is an open problem at the nexus of astrophysics and neutrino flavor physics. Among the many unanswered questions pertaining to this problem, it remains to be determined whether neutrino-neutrino coherent scattering can give rise to nontrivial quantum entanglement among neutrinos, and whether this can affect the flavor evolution in a meaningful way. To gain further insight into this question, here we study a simple system of two interacting neutrino beams, and obtain the exact phase-space explored by this system using the Husimi quasi-probability distribution. We observe that the entanglement induced by the coupling leads to strong delocalization in phase-space with largely non-Gaussian quantum fluctuations. The link between the neutrino entanglement and quantum fluctuations is illustrated using the one- and two-neutrino entropy. In addition, we propose an approximate phase-space method to describe the interacting neutrinos problem, where the exact evolution is replaced by a set of independent mean-field evolutions with a statistical sampling of the initial conditions. The phase-space approach provides a simple and accurate method to describe the gross features of the neutrino entanglement problem. Applications are shown using time-independent and time-dependent Hamiltonians in the non-adiabatic regime.

Patwardhan, Amol↗
DOE OSTI2020

An accurate perturbative approach to redshift space clustering of biased tracers in modified gravity

We extend the scale-dependent Gaussian Streaming Model (GSM) to produce analytical predictions for the anisotropic redshift-space correlation function for biased tracers in modified gravity models. Employing the Convolution Lagrangian Perturbation Theory (CLPT) re-summation scheme, with a local Lagrangian bias schema provided by the peak-background split formalism, we predict the necessary ingredients that enter the GSM, the real-space halo pairwise velocity and the pairwise velocity dispersion. We further consider effective field theory contributions to the pairwise velocity dispersion in order to model correctly its large scale behavior. We apply our method on two widely-considered modified gravity models, the chameleon-screened ƒ(R) Hu-Sawicki model and the nDGP Vainshtein model and compare our predictions against state-of-the-art N-body simulations for these models. We demonstrate that the GSM approach to predict the monopole and the quadrupole of the redshift-space correlation function for halos, gives very good agreement with the simulation data, for a wide range of screening mechanisms, levels of screening and halo masses at z = 0.5 and z = 1. Our work shows the applicability of the GSM, for cosmologies beyond GR, demonstrating that it can serve as a powerful predictive tool for the next stage of cosmological surveys like DESI, Euclid, LSST and WFIRST.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Multichannel deconvolution of vibrational signals: A state-space inverse filtering approach

Deconvolution of noisy measurements, especially when they are multichannel, has always been a challenging problem. The processing techniques developed range from simple Fourier methods to more sophisticated model-based parametric methodologies based on the underlying acoustics of the problem at hand. Methods relying on multichannel mean-squared error processors (Wiener filters) have evolved over long periods from the seminal efforts in seismic processing. However, when more is known about the acoustics, then model-based state-space techniques incorporating the underlying process physics can improve the processing significantly. The problems of interest are the vibrational response of tightly coupled acoustic test objects excited by an out-of-the-ordinary transient, potentially impairing their operational performance. Further, employing a multiple input/multiple output structural model of the test objects under investigation enables the development of an inverse filter by applying subspace identification techniques during initial calibration measurements. Feasibility applications based on a mass transport experiment and test object calibration test demonstrate the ability of the processor to extract the excitations successfully.

42 ENGINEERING↗
DOE OSTI2022

Real-space Green’s function approach to photoelectron diffraction

We discuss the real-space Green’s function (RSGF) approach for core-level photoelectron diffraction (PD) and its comparison to x-ray absorption spectra (XAS). We focus especially on the separable Green’s function formalism for efficient calculations of high-order multiple scattering. Computational details such as scattering potentials, self-energy effects, Debye–Waller factors, and inelastic losses are discussed. Finally, we consider prospects for improving ab initio PD calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗