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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

We report the variation of the binding energy of the Formic Acid Dimer with the size of the basis set at the Coupled Cluster with iterative Singles, Doubles and perturbatively connected Triple replacements [CCSD(T)] level of theory, estimate the Complete Basis Set (CBS) limit, and examine the validity of the Basis Set Superposition Error (BSSE)-correction for this quantity that was previously challenged by Kalescky, Kraka, and Cremer (KKC) [J. Chem. Phys. 140, 084315 (2014)]. Our results indicate that the BSSE correction, including terms that account for the substantial geometry change of the monomers due to the formation of two strong hydrogen bonds in the dimer, is indeed valid for obtaining accurate estimates for the binding energy of this system as it exhibits the expected decrease with increasing basis set size. We attribute the discrepancy between our current results and those of KKC to their use of a valence basis set in conjunction with the correlation of all electrons (i.e., including the 1s of C and O). We further show that the use of a core-valence set in conjunction with all electron correlation converges faster to the CBS limit as the BSSE correction is less than half than the valence electron/valence basis set case. The uncorrected and BSSE-corrected binding energies were found to produce the same (within 0.1 kcal/mol) CBS limits. We obtain CCSD(T)/CBS best estimates for D{sub e} = − 16.1 ± 0.1 kcal/mol and for D{sub 0} = − 14.3 ± 0.1 kcal/mol, the later in excellent agreement with the experimental value of −14.22 ± 0.12 kcal/mol.

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

Generalization of Abel's mechanical problem: The extended isochronicity condition and the superposition principle

This paper presents a simple but nontrivial generalization of Abel's mechanical problem, based on the extended isochronicity condition and the superposition principle. There are two primary aims. The first one is to reveal the linear relation between the transit-time T and the travel-length X hidden behind the isochronicity problem that is usually discussed in terms of the nonlinear equation of motion (d{sup 2}X)/(dt{sup 2}) +(dU)/(dX) =0 with U(X) being an unknown potential. Second, the isochronicity condition is extended for the possible Abel-transform approach to designing the isochronous trajectories of charged particles in spectrometers and/or accelerators for time-resolving experiments. Our approach is based on the integral formula for the oscillatory motion by Landau and Lifshitz [Mechanics (Pergamon, Oxford, 1976), pp. 27–29]. The same formula is used to treat the non-periodic motion that is driven by U(X). Specifically, this unknown potential is determined by the (linear) Abel transform X(U) ∝ A[T(E)], where X(U) is the inverse function of U(X), A=(1/√(π))∫{sub 0}{sup E}dU/√(E−U) is the so-called Abel operator, and T(E) is the prescribed transit-time for a particle with energy E to spend in the region of interest. Based on this Abel-transform approach, we have introduced the extended isochronicity condition: typically, τ = T{sub A}(E) + T{sub N}(E) where τ is a constant period, T{sub A}(E) is the transit-time in the Abel type [A-type] region spanning X > 0 and T{sub N}(E) is that in the Non-Abel type [N-type] region covering X < 0. As for the A-type region in X > 0, the unknown inverse function X{sub A}(U) is determined from T{sub A}(E) via the Abel-transform relation X{sub A}(U) ∝ A[T{sub A}(E)]. In contrast, the N-type region in X < 0 does not ensure this linear relation: the region is covered with a predetermined potential U{sub N}(X) of some arbitrary choice, not necessarily obeying the Abel-transform relation. In discussing the isochronicity problem, there has been no attempt of N-type regions that are practically of full use for the charged-particle spectrometers and/or accelerators. In this Abel-transform approach, the superposition principle simplifies the derivation of X{sub A}(U) satisfying the extended isochronicity condition. Although the extended isochronicity condition inevitably discards the low-energy particles, there is no problem for handling accelerated particles because they do not involve the small-amplitude oscillations around the potential minimum. We present analytic examples of X{sub A}(U) that are instructive. In Appendix B, Urabe's criterion is interpreted in the time domain, using the Abel-transform approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Medium amplitude parallel superposition (MAPS) rheology. Part 2: Experimental protocols and data analysis

An experimental protocol is developed to directly measure the new material functions revealed by medium amplitude parallel superposition (MAPS) rheology. This protocol measures the medium amplitude response of a material to a simple shear deformation composed of three sine waves at different frequencies, revealing a rich dataset consisting of up to 19 measurements of the third-order complex modulus at distinct three-frequency coordinates. We discuss how the choice of input frequencies influences the features of the MAPS domain studied by the experiment. A polynomial interpolation method for reducing the bias of measured values from spectral leakage and reducing variance due to noise is discussed, including a derivation of the optimal range of amplitudes for the input signal. This leads to the conclusion that conducting the experiment in a stress-controlled fashion possesses a distinct advantage to the strain-controlled mode. The experimental protocol is demonstrated through measurements of the MAPS response of a model complex fluid: a surfactant solution of wormlike micelles. The resulting dataset is indeed large and feature-rich, while still acquired in a time comparable to similar medium amplitude oscillatory shear (MAOS) experiments. We demonstrate that the data represent measurements of an intrinsic material function by studying its internal consistency, compatibility with low-frequency predictions for Coleman–Noll simple fluids, and agreement with data obtained via MAOS amplitude sweeps. Finally, the data are compared to predictions from the corotational Maxwell model to demonstrate the power of MAPS rheology in determining whether a constitutive model is consistent with a material’s time-dependent response.

Lennon, Kyle R. (ORCID:0000000212515461)↗
DOE OSTI2011

Engineering mesoscopic superpositions of superfluid flow

Modeling strongly correlated atoms demonstrates the possibility to prepare quantum superpositions that are robust against experimental imperfections and temperature. Such superpositions of vortex states are formed by adiabatic manipulation of interacting ultracold atoms confined to a one-dimensional ring trapping potential when stirred by a barrier. Here, we discuss the influence of nonideal experimental procedures and finite temperature. Adiabaticity conditions for changing the stirring rate reveal that superpositions of many atoms are most easily accessed in the strongly interacting, Tonks-Girardeau, regime, which is also the most robust at finite temperature. NOON-type superpositions of weakly interacting atoms are most easily created by adiabatically decreasing the interaction strength by means of a Feshbach resonance. The quantum dynamics of small numbers of particles is simulated and the size of the superpositions is calculated based on their ability to make precision measurements. The experimental creation of strongly correlated and NOON-type superpositions with about 100 atoms seems feasible in the near future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

About simple nonlinear and linear superpositions of special exact solutions of Veselov-Novikov equation

New exact solutions, nonstationary and stationary, of Veselov-Novikov (VN) equation in the forms of simple nonlinear and linear superpositions of arbitrary number N of exact special solutions u{sup (n)}, n= 1, Horizontal-Ellipsis , N are constructed via Zakharov and Manakov {partial_derivative}-dressing method. Simple nonlinear superpositions are represented up to a constant by the sums of solutions u{sup (n)} and calculated by {partial_derivative}-dressing on nonzero energy level of the first auxiliary linear problem, i.e., 2D stationary Schroedinger equation. It is remarkable that in the zero energy limit simple nonlinear superpositions convert to linear ones in the form of the sums of special solutions u{sup (n)}. It is shown that the sums u=u{sup (k{sub 1})}+...+u{sup (k{sub m})}, 1 Less-Than-Or-Slanted-Equal-To k{sub 1} < k{sub 2} < Horizontal-Ellipsis < k{sub m} Less-Than-Or-Slanted-Equal-To N of arbitrary subsets of these solutions are also exact solutions of VN equation. The presented exact solutions include as superpositions of special line solitons and also superpositions of plane wave type singular periodic solutions. By construction these exact solutions represent also new exact transparent potentials of 2D stationary Schroedinger equation and can serve as model potentials for electrons in planar structures of modern electronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Nonadiabatic creation of macroscopic superpositions with strongly correlated one-dimensional bosons in a ring trap

We consider a strongly interacting quasi-one-dimensional Bose gas on a tight ring trap subjected to a localized barrier potential. We explore the possibility of forming a macroscopic superposition of a rotating and a nonrotating state under nonequilibrium conditions, achieved by a sudden quench of the barrier velocity. Using an exact solution for the dynamical evolution in the impenetrable-boson (Tonks-Girardeau) limit, we find an expression for the many-body wave function corresponding to a superposition state. The superposition is formed when the barrier velocity is tuned close to multiples of an integer or half-integer number of Coriolis flux quanta. As a consequence of the strong interactions, we find that (i) the state of the system can be mapped onto a macroscopic superposition of two Fermi spheres rather than two macroscopically occupied single-particle states as in a weakly interacting gas, and (ii) the barrier velocity should be larger than the sound velocity to better discriminate the two components of the superposition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Quantum computing without quantum computers: Database search and data processing using classical wave superposition

Quantum computers are proven to be more efficient at solving a specific class of problems compared to traditional digital computers. Superposition of states and quantum entanglement are the two key ingredients that make quantum computing so powerful. However, not all quantum algorithms require quantum entanglement (e.g., search through an unsorted database). Is it possible to utilize classical wave superposition to speed up database searching as much as by using quantum computers? There were several attempts to mimic quantum computers using classical waves. It was concluded that the use of classical wave superposition comes with the cost of an exponential increase in resources. In this work, we consider the feasibility of building classical wave-based devices able to provide fundamental speedup over digital counterparts without the exponential overhead. We present experimental data on database searching through a magnetic database using spin wave superposition. The results demonstrate the same speedup as expected for quantum computers. Also, we present examples of numerical modeling demonstrating classical wave interference for period finding. This approach may not compete with quantum computers with efficiency but outperform classical digital computers. We argue that classical wave-based devices can perform some of the quantum algorithms with the same efficiency as quantum computers as long as quantum entanglement is not required.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Theoretical and experimental demonstration of the relationship between microstructure and the DC-bias-superposition characteristic of ferrite materials

Highlights: • We proved how to improve DC-bias-superposition characteristic of ferrites. • We confirmed the correctness of the theoretical result by experiment. • This research provides a good guide for developing more stable ferrites. - Abstract: DC-bias superposition is important for ferrite materials used in power components. However, methods of improving this characteristic of ferrites have not yet been clearly established. In this study, we theoretically prove that a ferrite with high intrinsic permeability composition and thick grain-boundary microstructure provides better DC-bias superposition than a ferrite with low intrinsic-permeability composition and thin grain-boundary microstructure given the same permeability. We then validate the theoretical results by experiments. Results can guide the development of ferrite materials while considering permeability and stability for the improvement of DC-bias superposition.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Superposition Principle in Auger Recombination of Charged and Neutral Multicarrier States in Semiconductor Quantum Dots

Application of colloidal semiconductor quantum dots (QDs) in optical and optoelectronic devices is often complicated by unintentional generation of extra charges, which opens fast nonradiative Auger recombination pathways whereby the recombination energy of an exciton is quickly transferred to the extra carrier(s) and ultimately dissipated as heat. Previous studies of Auger recombination have primarily focused on neutral and, more recently, negatively charged multicarrier states. Auger dynamics of positively charged species remains more poorly explored due to difficulties in creating, stabilizing, and detecting excess holes in the QDs. Here we apply photochemical doping to prepare both negatively and positively charged CdSe/CdS QDs with two distinct core/shell interfacial profiles (“sharp” versus “smooth”). Using neutral and charged QD samples we evaluate Auger lifetimes of biexcitons, negative and positive trions (an exciton with an extra electron or a hole, respectively), and multiply negatively charged excitons. Using these measurements, we demonstrate that Auger decay of both neutral and charged multicarrier states can be presented as a superposition of independent elementary three-particle Auger events. As one of the manifestations of the superposition principle, we observe that the biexciton Auger decay rate can be presented as a sum of the Auger rates for independent negative and positive trion pathways. Furthermore, by comparing the measurements on the QDs with the “sharp” versus “smooth” interfaces, we also find that while affecting the absolute values of Auger lifetimes, manipulation of the shape of the confinement potential does not lead to violation of the superposition principle, which still allows us to accurately predict the biexciton Auger lifetimes based on the measured negative and positive trion dynamics. Our findings indicate considerable robustness of the superposition principle as applied to Auger decay of charged and neutral multicarrier states, suggesting its generality to quantum-confined nanocrystals of arbitrary compositions and complexities.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Reproducible mesoscopic superpositions of Bose-Einstein condensates and mean-field chaos

In a parameter regime for which the mean-field (Gross-Pitaevskii) dynamics becomes chaotic, mesoscopic quantum superpositions in phase space can occur in a double-well potential, which is shaken periodically. For experimentally realistic initial states, such as the ground state of some 100 atoms, the emergence of mesoscopic quantum superpositions in phase space is investigated numerically. It is shown to be reproducible, even if the initial conditions change slightly. Although the final state is not a perfect superposition of two distinct phase states, the superposition is reached an order of magnitude faster than in the case of the collapse-and-revival phenomenon. Furthermore, a generator of entanglement is identified.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Robustness of superposition states evolving under the influence of a thermal reservoir

We study the evolution of superposition states under the influence of a reservoir at zero and finite temperatures in cavity quantum electrodynamics aiming to know how their purity is lost over time. The superpositions studied here are composed of coherent states, orthogonal coherent states, squeezed coherent states, and orthogonal squeezed coherent states, which we introduce to generalize the orthogonal coherent states. For comparison, we also show how the robustness of the superpositions studied here differs from that of a qubit given by a superposition of zero- and one-photon states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Superposition states of ultracold bosons in rotating rings with a realistic potential barrier

In a recent paper [Phys. Rev. A 82, 063623 (2010)] Hallwood et al. argued that it is feasible to create large superposition states with strongly interacting bosons in rotating rings. Here we investigate in detail how the superposition states in rotating-ring lattices depend on interaction strength and barrier height. With respect to the latter we find a trade-off between energy gap and quality of the superposition state. Most importantly, we go beyond the {delta}-function approximation for the barrier potential and show that the energy gap decreases exponentially with the number of particles for weak barrier potentials of finite width. These are crucial issues in the design of experiments to realize superposition states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Superposition principle and nonlinear response in spin glasses

The extended principle of superposition has been a touchstone of spin-glass dynamics for almost 30 years. Here the Uppsala group has demonstrated its validity for the metallic spin glass, CuMn, for magnetic fields H up to 10 Oe at the reduced temperature T r = T/T g = 0.95, where T g is the spin-glass condensation temperature. For H > 10 Oe, they observe a departure from linear response which they ascribe to the development of nonlinear dynamics. The thrust of this paper is to develop a microscopic origin for this behavior by focusing on the time development of the spin-glass correlation length, ξ(t, t w ; H). Here, t is the time after H changes, and t w is the time from the quench for T > T g to the working temperature T until H changes. We connect the growth of ξ(t, t w ; H) to the barrier heights Δ(t w ) that set the dynamics. The effect of H on the magnitude of Δ (t w ) is responsible for affecting differently the two dynamical protocols associated with turning H off (TRM, or thermoremanent magnetization) or on (ZFC, or zero-field-cooled magnetization). This difference is a consequence of nonlinearity based on the effect of H on Δ (t w ). Superposition is preserved if Δ(t w ) is linear in the Hamming distance Hd (proportional to the difference between the self-overlap q EA and the overlap q[Δ(t w )]). However, superposition is violated if Δ(t w ) increases faster than linear in Hd. We have previously shown, through experiment and simulation, that the barriers Δ(t w ) do increase more rapidly than linearly with Hd through the observation that the growth of ξ(t,t w ;H) slows down as ξ(t,t w ; H) increases. In this paper, we display the difference between the zero-field-cooled ξ ZFC (t, t w ; H) and the thermoremanent magnetization ξ TRM (t, t w ; H) correlation lengths as H increases, both experimentally and through numerical simulations, corresponding to the violation of the extended principle of superposition in line with the finding of the Uppsala Group.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Nonclassical properties and quantum resources of hierarchical photonic superposition states

We motivate and introduce a class of “hierarchical” quantum superposition states of N coupled quantum oscillators. Unlike other well-known multimode photonic Schrödinger-cat states such as entangled coherent states, the hierarchical superposition states are characterized as two-branch superpositions of tensor products of single-mode Schrödinger-cat states. In addition to analyzing the photon statistics and quasiprobability distributions of prominent examples of these nonclassical states, we consider their usefulness for highprecision quantum metrology of nonlinear optical Hamiltonians and quantify their mode entanglement. We propose two methods for generating hierarchical superpositions in N = 2 coupled microwave cavities, exploiting currently existing quantum optical technology for generating entanglement between spatially separated electromagnetic field modes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗