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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Magnetic field effect on the Coulomb interaction of acceptors in semimagnetic quantum dot

The Coulomb interaction of holes in a Semimagnetic Cd{sub 1-x}Mn{sub x}Te / CdTe Spherical and Cubical Quantum Dot (SMQD) in a magnetic field is studied using variational approach in the effective mass approximation. Since these holes in QD show a pronounced collective behavior, while distinct single particle phenomena is suppressed, their interaction in confined potential becomes very significant. It has been observed that acceptor-acceptor interaction is more in cubical QD than in spherical QD which can be controlled by the magnetic field. The results are presented and discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Two charges on plane in a magnetic field: III. He{sup +} ion

The He{sup +} ion on a plane subject to a constant magnetic field B perpendicular to the plane is considered taking into account the finite nuclear mass. Factorization of eigenfunctions permits to reduce the four-dimensional problem to three-dimensional one. The ground state energy of the composite system is calculated in a wide range of magnetic fields from B=0.01 up to B=100a.u. and center-of-mass Pseudomomentum K from 0 to 1000 a.u. using a variational approach. The accuracy of calculations for B=0.1a.u. is cross-checked in Lagrange-mesh method and not less than five significant figures are reproduced in energy. Similarly to the case of moving neutral system on the plane a phenomenon of a sharp change of energy behavior as a function of K for a certain critical K{sub c} but a fixed magnetic field occurs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A robust real-time surface reconstruction method on point clouds captured from a 3D surface photogrammetry system

Purpose: To develop a robust and real-time surface reconstruction method on point clouds captured from a 3D surface photogrammetry system. Methods: The authors have developed a robust and fast surface reconstruction method on point clouds acquired by the photogrammetry system, without explicitly solving the partial differential equation required by a typical variational approach. Taking advantage of the overcomplete nature of the acquired point clouds, their method solves and propagates a sparse linear relationship from the point cloud manifold to the surface manifold, assuming both manifolds share similar local geometry. With relatively consistent point cloud acquisitions, the authors propose a sparse regression (SR) model to directly approximate the target point cloud as a sparse linear combination from the training set, assuming that the point correspondences built by the iterative closest point (ICP) is reasonably accurate and have residual errors following a Gaussian distribution. To accommodate changing noise levels and/or presence of inconsistent occlusions during the acquisition, the authors further propose a modified sparse regression (MSR) model to model the potentially large and sparse error built by ICP with a Laplacian prior. The authors evaluated the proposed method on both clinical point clouds acquired under consistent acquisition conditions and on point clouds with inconsistent occlusions. The authors quantitatively evaluated the reconstruction performance with respect to root-mean-squared-error, by comparing its reconstruction results against that from the variational method. Results: On clinical point clouds, both the SR and MSR models have achieved sub-millimeter reconstruction accuracy and reduced the reconstruction time by two orders of magnitude to a subsecond reconstruction time. On point clouds with inconsistent occlusions, the MSR model has demonstrated its advantage in achieving consistent and robust performance despite the introduced occlusions. Conclusions: The authors have developed a fast and robust surface reconstruction method on point clouds captured from a 3D surface photogrammetry system, with demonstrated sub-millimeter reconstruction accuracy and subsecond reconstruction time. It is suitable for real-time motion tracking in radiotherapy, with clear surface structures for better quantifications.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Band-gap structure and chiral discrete solitons in optical lattices with artificial gauge fields

We study three-leg-ladder optical lattices loaded with repulsive atomic Bose–Einstein condensates and subjected to artificial gauge fields. By employing the plane-wave analysis and variational approach, we analyze the band-gap structure of the energy spectrum and reveal the exotic swallow-tail loop structures in the energy-level anti-crossing regions due to an interplay between the atom–atom interaction and artificial gauge field. In further, we discover stable discrete solitons residing in the forbidden zone above the maxima of the highest band, and we find that these discrete solitons are associated with chiral edge currents.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Effect of strongly coupled plasma on the magnetic dipolar and quadrupolar transitions of two-electron ions

Effect of strongly coupled plasma on the excitation energies and transition probabilities for the respective transitions 1s{sup 2}:{sup 1}S{sup e}{yields} 1sns:{sup 3}S{sup e} (n = 2, 3, 4) and 1s{sup 2}:{sup 1}S{sup e}{yields} 1snp:{sup 3}P{sup o} (n = 2, 3, 4) allowed by magnetic dipolar and quadrupolar excitations have been analyzed for the first time for the two-electron ions C{sup 4+}, O{sup 6+}, Ne{sup 8+}, Mg{sup 10+}, Si{sup 12+}, and S{sup 14+}. Time dependent Hatree-Fock theory within variational approach has been adopted for such a study. The effect of surrounding plasma has been treated through the standard Ion-Sphere (IS) model of the plasma where the plasma density is varied systematically from a low value to a pretty high value such that the respective excited states go over to continuum due to such a confinement. The effect of external pressure generated due to plasma confinement on the estimated spectral properties has been analyzed systematically.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Stimulated Brillouin scattering reduction induced by self-focusing for a single laser speckle interacting with an expanding plasma

The origin of the low level of stimulated Brillouin scattering (SBS) observed in laser-plasma experiments carried out with a single laser speckle is investigated by means of three-dimensional simulations and modeling in the limit when the laser beam power P is well above the critical power for ponderomotive self-focusing We find that the order of magnitude of the time averaged reflectivities, together with the temporal and spatial SBS localization observed in our simulations, are correctly reproduced by our modeling. It is observed that, after a short transient stage, SBS reaches a significant level only (i) as long as the incident laser pulse is increasing in amplitude and (ii) in a single self-focused speckle located in the low-density front part of the plasma. In order to describe self-focusing in an inhomogeneous expanding plasma, we have derived a new Lagrangian density describing this process. Using then a variational approach, our model reproduces the position and the peak intensity of the self-focusing hot spot in the front part of the plasma density profile as well as the local density depletion in this hot spot. The knowledge of these parameters then makes it possible to estimate the spatial amplification of SBS as a function of the laser beam power and consequently to explain the experimentally observed SBS reflectivity, considerably reduced with respect to standard theory in the regime of large laser beam power.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Variational study of the Kitaev-Heisenberg-Gamma model

Here we compute the low-energy excitation spectrum and the dynamical spin structure factor of the Kitaev-Heisenberg-Gamma model through a variational approach based on the exact fractionalized excitations of the pure Kitaev honeycomb model. This novel approach reveals the physical reason for the asymmetric stability of the Kitaev spin liquid phases around the ferromagnetic and antiferromagnetic Kitaev limits. Moreover, we demonstrate that the fractionalized excitations form bound states in specific regions of each Kitaev spin liquid phase and that certain phase transitions induced by Heisenberg and Gamma interactions are driven by the condensation of such a bound state. Remarkably, this bound state appears as a sharp mode in the dynamical spin structure factor, while its condensation patterns at the appropriate phase transitions provide a simple explanation for the magnetically ordered phases surrounding each Kitaev spin liquid phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Larger than uncorrelated vacancy diffusion contributions in chemically disordered crystalline materials

Arising from a variational approach to compute diffusion coefficients, we introduce “superkinetic kinosons”, which are contributions to the diffusion flux of mobile defects and atomic species by single jump mechanisms that can exceed their uncorrelated values. In vacancy-mediated diffusion in crystalline random and high entropy materials, these contributions primarily arise from intermittent jumps of slow moving atoms that remove the vacancy out of correlation traps and enable a quantification of such effects on the diffusion coefficients. They can be significant contributors to diffusion, even when faster moving atoms have infinite percolation networks. Furthermore, their existence and importance provide fundamental insights about underlying aspects of vacancy diffusion such as formation of localized correlation traps and deviation of vacancy diffusion from percolation behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Path Integral Formulation of Fractionally Perturbed Lagrangian Oscillators on Fractal

Fractional path integration and particles trajectories in fractional dimensional space are motivating issues in quantum mechanics and kinetics. In this paper, a fractional path integral characterized by a fractional propagator is developed based on the framework of the fractional action-like variational approach. A fractional generalization of the free particle problem is found, the corresponding fractional Schrödinger equation is derived and a fractional path integral formulation of harmonic oscillators characterized by a perturbed Lagrangian is constructed after reducing the fractional action to an integral action on fractal. The new fractal-like path integral offers a number of motivating features which are discussed and analyzed. The main outcome is connected to the possibility of constructing on a fractal a path integral for the oscillators characterized by modified ground energy. In particular for low-temperature case, the fractional perturbed oscillator is characterized by a free energy larger than the standard value E{sub 0}=ħω/2. Such an increase in the ground energy generalizes the uncertainty principle without involving differentiable paths or even invoking new phenomenological theories based on deformed algebra.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Laser pulse self-compression in an active fibre with a finite gain bandwidth under conditions of a nonstationary nonlinear response

We study the influence of a nonstationary nonlinear response of a medium on self-compression of soliton-like laser pulses in active fibres with a finite gain bandwidth. Based on the variational approach, we qualitatively analyse the self-action of the wave packet in the system under consideration in order to classify the main evolution regimes and to determine the minimum achievable laser pulse duration during self-compression. The existence of stable soliton-type structures is shown in the framework of the parabolic approximation of the gain profile (in the approximation of the Gnizburg – Landau equation). An analysis of the self-action of laser pulses in the framework of the nonlinear Schrödinger equation with a sign-constant gain profile demonstrate a qualitative change in the dynamics of the wave field in the case of a nonstationary nonlinear response that shifts the laser pulse spectrum from the amplification region and stops the pulse compression. Expressions for a minimum duration of a soliton-like laser pulse are obtained as a function of the problem parameters, which are in good agreement with the results of numerical simulation. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Gauge constrained algorithm of variational discrete action theory at N = 3 for the multiorbital Hubbard model

The recently developed variational discrete action theory (VDAT) provides a systematic variational approach to the ground state of the quantum many-body problem, where the quality of the solution is controlled by an integer N, and increasing N monotonically approaches the exact solution. VDAT can be exactly evaluated in the d = ∞ multiorbital Hubbard model using the self-consistent canonical discrete action theory (SCDA), which requires a self-consistency condition for the integer time Green's functions. Previous work demonstrates that N = 3 accurately captures multiorbital Mott/Hund physics at a cost similar to the Gutzwiller approximation. Here we employ a gauge constraint to automatically satisfy the self-consistency condition of the SCDA at N = 3, yielding an even more efficient algorithm with enhanced numerical stability. We derive closed form expressions of the gauge constrained algorithm for the multiorbital Hubbard model with general density-density interactions, allowing VDAT at N = 3 to be straightforwardly applied to the seven-orbital Hubbard model. We present results and a performance analysis using N = 2 and N = 3 for the SU⁡(2⁢N orb ) Hubbard model in d = ∞ with N orb = 2–8, and compare to numerically exact dynamical mean-field theory solutions where available. Finally, the developments in this work will greatly facilitate the application of VDAT at N = 3 to strongly correlated electron materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Peculiarities of the Self-Action of Inclined Wave Beams Incident on a Discrete System of Optical Fibers

Based on a discrete nonlinear Schrödinger equation (DNSE), we studied analytically and numerically the peculiarities of the self-action of one-dimensional quasi-optic wave beams injected into a spatially inhomogeneous medium consisting of a set of equidistant mutually coupled optical fibers. A variational approach allowing the prediction of the global evolution of localized fields with the initially plane phase front was developed. The self-consistent equations are obtained for the main parameters of such beams (the position of the center of mass, the effective width, and linear and quadratic phase-front corrections) in the aberrationless approximation. The case of radiation incident on a periodic system of nonlinear optical fibers at an angle to the axis oriented along them is analyzed in detail. It is shown that for the radiation power exceeding a critical value, the self-focusing of the wave field is observed, which is accompanied by the shift of the intensity maximum followed by the concentration of the main part of radiation only in one of the structural elements of the array under study. In this case, the beams propagate along paths considerably different from linear and the direction of their propagation changes compared to the initial direction. Asymptotic expressions are found that allow us to estimate the self-focusing length and to determine quite accurately the final position of a point with the maximum field amplitude after radiation trapping a channel. The results of the qualitative study of the possible self-channeling regimes for wave beams in a system of weakly coupled optical fibers in the aberrationless approximation are compared with the results of direct numerical simulations within the DNSE framework.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Coupled-channel Dπ, Dη and $ {D}_s\overline{K}$ scattering from lattice QCD

We present the first lattice QCD study of coupled-channel Dπ, Dη and $ {D}_s\overline{K}$ scattering in isospin-1/2 in three partial waves. Using distillation, we compute matrices of correlation functions with bases of operators capable of resolving both meson and mesonmeson contributions to the spectrum. These correlation matrices are analysed using a variational approach to extract the finite-volume energy eigenstates. Utilising Lüscher’s method and its extensions, we constrain scattering amplitudes in S, P and D-wave as a function of energy. By analytically continuing the scattering amplitudes to complex energies, we investigate the S-matrix singularities. Working at m π ≈ 391 MeV, we find a pole corresponding to a J P = 0 + near-threshold bound state with a large coupling to Dπ. We also find a deeply bound J P = 1 - state, and evidence for a J P = 2 + narrow resonance coupled predominantly to Dπ. Elastic Dπ scattering in the isospin-3/2 channel is studied and we find a weakly repulsive interaction in S-wave.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

A discontinuous piecewise polynomial generalized moving least squares scheme for robust finite element analysis on arbitrary grids

A variational approach is developed with a meshless discretization to enable accurate and robust numerical simulation of partial differential equations for meshes that are of poor quality. Traditional finite element methods use the mesh to both discretize the geometric domain and to define the finite element shape functions. The latter creates a dependence between the quality of the mesh and the properties of the finite element basis that may adversely affect the accuracy of the discretized problem. Here, we propose a new approach for defining finite element shape functions that breaks this dependence and separates mesh quality from the discretization quality, which we call discontinuous piecewise polynomial generalized moving least squares (DPP-GMLS). At the core of the approach is a meshless definition of the shape functions, which limits the purpose of the mesh to representing the geometric domain and integrating the basis functions without having any role in their approximation quality. The resulting non-conforming space can be utilized within a standard discontinuous Galerkin framework, providing a rigorous foundation for solving partial differential equations on low-quality meshes. We present a collection of numerical experiments demonstrating our approach in a wide range of settings: strongly coercive elliptic problems, linear elasticity in the compressible regime, and the stationary Stokes problem. We demonstrate convergence for all problems and stability for element pairs for problems which usually require inf-sup compatibility for conforming methods, also referring to a minor modification possible through the symmetric interior penalty Galerkin framework for stabilizing element pairs that would otherwise be traditionally unstable. Mesh robustness is particularly critical for elasticity, and we provide an example that our approach provides a greater than 5 x improvement in accuracy and allows for taking an 8 x larger stable timestep for a highly deformed mesh, compared to the continuous Galerkin finite element method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction

Here, we present the rank-reduced full configuration interaction (RR-FCI) method, a variational approach for the calculation of extremely large full configuration interaction (FCI) wave functions. In this report, we show that RR-FCI can provide ground state singlet and triplet energies within kcal/mol accuracy of full CI (FCI) with computational effort scaling as the square root of the number of determinants in the CI space (compared to conventional FCI methods which scale linearly with the number of determinants). Fast graphical processing unit (GPU) accelerated projected σ = Hc matrix–vector product formation enables calculations with configuration spaces as large as 30 electrons in 30 orbitals, corresponding to an FCI calculation with over 2.4 × 10 16 configurations. We apply this method in the context of complete active space configuration interaction calculations to acenes with 2–5 aromatic rings, comparing absolute energies against FCI when possible and singlet/triplet excitation energies against both density matrix renormalization group (DMRG) and experimental results. The dissociation of molecular nitrogen was also examined using both FCI and RR-FCI. In each case, we found that RR-FCI provides a low cost alternative to FCI, with particular advantages when relative energies are desired.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Theory of the Kitaev model in a [111] magnetic field

Recent numerical studies indicate that the antiferromagnetic Kitaev honeycomb lattice model undergoes a magnetic-field-induced quantum phase transition into a new spin-liquid phase. This intermediate-field phase has been previously characterized as a gapless spin liquid. By implementing a recently developed variational approach based on the exact fractionalized excitations of the zero-field model, we demonstrate that the field-induced spin liquid is gapped and belongs to Kitaev’s 16-fold way. Specifically, the low-field non-Abelian liquid with Chern number C = ±1 transitions into an Abelian liquid with C = ±4. The critical field and the field-dependent behaviors of key physical quantities are in good quantitative agreement with published numerical results. Furthermore, we derive an effective field theory for the field-induced critical point which readily explains the ostensibly gapless nature of the intermediate-field spin liquid.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Ab initio structural and spectroscopic study of HPS{sup x} and HSP{sup x} (x = 0,+1,−1) in the gas phase

Accurate ab initio computations of structural and spectroscopic parameters for the HPS/HSP molecules and corresponding cations and anions have been performed. For the electronic structure computations, standard and explicitly correlated coupled cluster techniques in conjunction with large basis sets have been adopted. In particular, we present equilibrium geometries, rotational constants, harmonic vibrational frequencies, adiabatic ionization energies, electron affinities, and, for the neutral species, singlet-triplet relative energies. Besides, the full-dimensional potential energy surfaces (PESs) for HPS{sup x} and HSP{sup x} (x = −1,0,1) systems have been generated at the standard coupled cluster level with a basis set of augmented quintuple-zeta quality. By applying perturbation theory to the calculated PESs, an extended set of spectroscopic constants, including τ, first-order centrifugal distortion and anharmonic vibrational constants has been obtained. In addition, the potentials have been used in a variational approach to deduce the whole pattern of vibrational levels up to 4000 cm{sup −1} above the minima of the corresponding PESs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Variational mixed quantum/semiclassical simulation of dihalogen guest and rare-gas solid host dynamics

A variational mixed quantum-semiclassical theory for the internal nuclear dynamics of a small molecule and the induced small-amplitude coherent motion of a low-temperature host medium is developed, tested, and used to simulate the temporal evolution of nonstationary states of the internal molecular and surrounding medium degrees of freedom. In this theory, termed the Fixed Vibrational Basis/Gaussian Bath (FVB/GB) method, the system is treated fully quantum mechanically while Gaussian wave packets are used for the bath degrees of freedom. An approximate time-dependent wave function of the entire model is obtained instead of just a reduced system density matrix, so the theory enables the analysis of the entangled system and bath dynamics that ensues following initial displacement of the internal-molecular (system) coordinate from its equilibrium position. The norm- and energy-conserving properties of the propagation of our trial wave function are natural consequences of the Dirac-Frenkel-McLachlan variational principle. The variational approach also stabilizes the time evolution in comparison to the same ansatz propagated under a previously employed locally quadratic approximation to the bath potential and system-bath interaction terms in the bath-parameter equations of motion. Dynamics calculations are carried out for molecular iodine in a 2D krypton lattice that reveal both the time-course of vibrational decoherence and the details of host-atom motion accompanying energy dissipation and dephasing. This work sets the stage for the comprehensive simulation of ultrafast time-resolved optical experiments on small molecules in low-temperature solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗