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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A quantum quasi-harmonic nonlinear oscillator with an isotonic term

The properties of a nonlinear oscillator with an additional term k{sub g}/x², characterizing the isotonic oscillator, are studied. The nonlinearity affects to both the kinetic term and the potential and combines two nonlinearities associated to two parameters, κ and k{sub g}, in such a way that for κ = 0 all the characteristics of the standard isotonic system are recovered. The first part is devoted to the classical system and the second part to the quantum system. This is a problem of quantization of a system with position-dependent mass of the form m(x) = 1/(1 − κx²), with a κ-dependent non-polynomial rational potential and with an additional isotonic term. The Schrödinger equation is exactly solved and the (κ, k{sub g})-dependent wave functions and bound state energies are explicitly obtained for both κ < 0 and κ > 0.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Coupling capacitance between double quantum dots tunable by the number of electrons in Si quantum dots

Tunability of capacitive coupling in the Si double-quantum-dot system is discussed by changing the number of electrons in quantum dots (QDs), in which the QDs are fabricated using pattern-dependent oxidation (PADOX) of a Si nanowire and multi-fine-gate structure. A single QD formed by PADOX is divided into multiple QDs by additional oxidation through the gap between the fine gates. When the number of electrons occupying the QDs is large, the coupling capacitance increases gradually and almost monotonically with the number of electrons. This phenomenon is attributed to the gradual growth in the effective QD size due to the increase in the number of electrons in the QDs. On the other hand, when the number of electrons changes in the few-electron regime, the coupling capacitance irregularly changes. This irregularity can be observed even up to 40 electrons. This behavior is attributable the rough structure of Si nano-dots made by PADOX. This roughness is thought to induce complicated change in the electron wave function when an electron is added to or subtracted from a QD.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Microscopic description of diffractive deuteron breakup by {sup 3}He nuclei

A microscopic formalism for describing observed cross sections for deuteron breakup by threenucleon nuclei was developed on the basis of the diffraction nuclear model. A general formula that describes the amplitude for the reaction {sup 2}H({sup 3}He, {sup 3}Hep)n and which involves only one adjustable parameter was obtained by using expansions of the integrands involved in terms of a Gaussian basis. This formula was used to analyze experimental data on the exclusive cross sections for deuteron breakup by {sup 3}He nuclei at the projectile energy of 89.4MeV. The importance of employing, in calculations, a deuteron wave function that has a correct asymptotic behavior at large nucleon–nucleon distances was demonstrated.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Multireference Methods for Chemistry and Materials Science: Automated Active Spaces, Efficient Dynamic Correlation, and Extended Systems

While multiconfigurational approaches have long been relegated to expert practitioners working on a case-by-case basis, recent developments have increasingly made these methods more routine and applicable to broader sets of systems. This article outlines the state-of-the-art in multiconfigurational approaches, with an emphasis on moving from delicate hand-selected pathways through configuration space toward more robust and efficient approaches to treating a host of challenging chemical systems accurately. First, we overview recent work in automated active-space selection, which has enabled increasingly large-scale applications of multireference methods to modeling vertical excitations and reactivity. Second, we highlight the increasingly efficient methods for recovering correlation energy beyond the active space, as headlined by extensions of pair-density functional theory and its role in accurate and efficient treatment of excited-state dynamics and its utilization to train machine-learned potentials. Finally, we highlight recent efforts to treat extended systems that until recently have lied beyond the traditional limits of active-space methods, giving center stage to product-form wave functions of the localized active space family of methods that allow for the computation of multiconfigurational band structures. These recent advancements point to a broader use of multireference approaches for high-impact chemical and materials science applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

On the reaction of muon transfer from protium to neon at low collision energies

The reaction of direct muon transfer from protium to neon at thermal collision energies is considered. The question of whether it is possible to reconstruct the energy dependence of the reaction rate on the basis of available experimental data is discussed. A model based on the following two assumptions is proposed: (i) The reaction in question proceeds within an interaction sphere beyond which the entrance channel and the muon-transfer channel decouple. (ii) For s and p waves, the complex logarithmic derivatives of radial wave functions for the entrance channel at the surface of the interaction sphere are independent of energy at low collision energies. Two logarithmic-derivative values that comply with experimental data on the reaction rate at the temperatures of 20 and 300 К are found upon taking into account the s-wave contribution alone. In this temperature range, the reaction rates calculated at the resulting two values do not differ substantially. Sizable distinctions arise only at temperatures of a few kelvin units. The problem of choosing one specific value of the logarithmic derivative is solved by comparing the energy dependence of the S matrix with the results of an earlier calculation. Thereby, the proposed procedure can be viewed as a means for correcting calculations in the low-energy region.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Puzzles in quarkonium hadronic transitions with two pion emission

The anomalously large rates of some hadronic transitions from quarkonium are studied using QCD multipole expansion (QCDME) in the framework of a constituent quark model which has been successful in describing hadronic phenomenology. The hybrid intermediate states needed in the QCDME method are calculated in a natural extension of our constituent quark model based on the Quark Confining String (QCS) scheme. Some of the anomalies are explained due to the presence of an hybrid state with a mass near the mass of the decaying resonance whereas other are justified by the presence of molecular components in the wave function. Some unexpected results are pointed out.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

On Crystal Fields in RPd{sub 3}S{sub 4}

The possible crystal field parameters in the RPd{sub 3}S{sub 4} compounds, where R = Ce, Pr, Nd, Dy, and Er, are discussed on the basis on the available experimental data on neutron scattering and field dependences of magnetic susceptibilities at various temperatures. The values of splittings of the lowest multiplets and wave functions of ground states are calculated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Scalar–vector–pseudoscalar Cornell potential for a spin-1/2 particle under spin and pseudospin symmetries: 1+1 dimensions

The Cornell potential consists of Coulomb and linear potentials, i.e. −a/x+bx, that has received a great deal of attention in particle and nuclear physics. In this paper, we present exact solutions of the Dirac equation with the mixed scalar–vector–pseudoscalar Cornell potential under spin and pseudospin symmetry limits. The corresponding eigenfunctions are given in the form of the biconfluent Heun polynomials. -- Highlights: •We investigate the Dirac equation with the scalar–vector–pseudoscalar Cornell potential. •The solutions are discussed in view of spin and pseudospin symmetry limits. •The energy levels and the wave function are presented in Heun biconfluent equations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Theoretical calculations and vibrational potential energy surface of 4-silaspiro(3,3)heptane

Theoretical computations have been carried out on 4-silaspiro(3,3)heptane (SSH) in order to calculate its molecular structure and conformational energies. The molecule has two puckered four-membered rings with dihedral angles of 34.2° and a tilt angle of 9.4° between the two rings. Energy calculations were carried out for different conformations of SSH. These results allowed the generation of a two-dimensional ring-puckering potential energy surface (PES) of the form V = a(x{sub 1}{sup 4} + x{sub 2}{sup 4}) – b(x{sub 1}{sup 2} + x{sub 2}{sup 2}) + cx{sub 1}{sup 2}x{sub 2}{sup 2}, where x{sub 1} and x{sub 2} are the ring-puckering coordinates for the two rings. The presence of sufficiently high potential energy barriers prevents the molecule from undergoing pseudorotation. The quantum states, wave functions, and predicted spectra resulting from the PESs were calculated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Annular spherically focused ring transducers for improved single-beam acoustical tweezers

The use of ultrasonic transducers with a central hollow is suggested for improved single-beam acoustical tweezers applications. Within the framework of the Fresnel-Kirchhoff parabolic approximation, a closed-form partial-wave series expansion (PWSE) for the incident velocity potential (or pressure) field is derived for an annular spherically focused ring (asfr) with uniform vibration across its surface in spherical coordinates. The Rayleigh-Sommerfeld diffraction integral and the addition theorems for the Legendre and spherical wave functions are used to obtain the PWSE assuming a weakly focused beam (with a focusing angle α ≤ 20°). The PWSE allows evaluating the incident field from the finite asfr in 3D. Moreover, the obtained solution allows computing efficiently the acoustic scattering and radiation force on a sphere centered on the beam's axis of wave propagation. The analytical solution is valid for wavelengths largely exceeding the radius of the asfr and when the viscosity of the surrounding fluid can be neglected. Numerical predictions for the beam-forming, scattering, and axial time-averaged radiation force are performed with particular emphasis on the asfr thickness, the axial distance separating the sphere from the center of the transducer, the (non-dimensional) size of the transducer, as well as the sphere's elastic properties without restriction to the long- (i.e., Rayleigh) or the short-wavelength (i.e., ray acoustics) regimes. Potential applications of the present solution are in beam-forming design, particle tweezing, and manipulation due to negative forces using ultrasonic asfr transducers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

A two-parameter continuation method for computing numerical solutions of spin-1 Bose–Einstein condensates

We describe a novel two-parameter continuation method combined with a spectral-collocation method (SCM) for computing the ground state and excited-state solutions of spin-1 Bose–Einstein condensates (BEC), where the second kind Chebyshev polynomials are used as the basis functions for the trial function space. To compute the ground state solution of spin-1 BEC, we implement the single parameter continuation algorithm with the chemical potential μ as the continuation parameter, and trace the first solution branch of the Gross–Pitaevskii equations (GPEs). When the curve-tracing is close enough to the target point, where the normalization condition of the wave function is going to be satisfied, we add the magnetic potential λ as the second continuation parameter with the magnetization M as the additional constraint condition. Then we implement the two-parameter continuation algorithm until the target point is reached, and the ground state solution of the GPEs is obtained. The excited state solutions of the GPEs can be treated in a similar way. Some numerical experiments on {sup 23}Na and {sup 87}Rb are reported. The numerical results on the spin-1 BEC are the same as those reported in [10]. Further numerical experiments on excited-state solutions of spin-1 BEC suffice to show the robustness and efficiency of the proposed two-parameter continuation algorithm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Inversion gate capacitance of undoped single-gate and double-gate field-effect transistor geometries in the extreme quantum limit

We present first-principle analytical derivations and numerically modeled data to show that the gate capacitance per unit gate area C{sub G} of extremely thin undoped-channel single-gate and double-gate field-effect transistor geometries in the extreme quantum limit with single-subband occupancy can be written as 1/C{sub G} = 1/C{sub OX} + N{sub G}/C{sub DOS} + N{sub G}/ηC{sub WF}, where N{sub G} is the number of gates, C{sub OX} is the oxide capacitance per unit area, C{sub DOS} is the density-of-states capacitance per unit area, C{sub WF} is the wave function spreading capacitance per unit area, and η is a constant on the order of 1.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Kohn–Sham exchange-correlation potentials from second-order reduced density matrices

We describe a practical algorithm for constructing the Kohn–Sham exchange-correlation potential corresponding to a given second-order reduced density matrix. Unlike conventional Kohn–Sham inversion methods in which such potentials are extracted from ground-state electron densities, the proposed technique delivers unambiguous results in finite basis sets. The approach can also be used to separate approximately the exchange and correlation potentials for a many-electron system for which the reduced density matrix is known. The algorithm is implemented for configuration-interaction wave functions and its performance is illustrated with numerical examples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article, we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous density functional theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab initio simulations of complex chemical systems.

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

Angle-resolved nonresonant two-photon single ionization of argon using 9.3-eV photons produced via high-order harmonic generation

Here we present an experimental study on the photoionization dynamics of nonresonant one-color two-photon single valence ionization of neutral argon atoms. Using 9.3-eV photons produced via high harmonic generation and a three-dimensional momentum imaging spectrometer, we detect the photoelectrons and ions produced from nonresonant two-photon ionization in coincidence. Photoionization from the $3p$ orbital produces a photoelectron scattering wave function with $p$- and $f$-partial-wave components, which interfere and result in a photoelectron angular distribution with peak amplitude perpendicular to the vacuum ultraviolet polarization. The comparison between the present results and the two previous sets of theoretical calculations [Phys. Rev. A 44, 324 (1991), and J. Phys. B: At. Mol. Phys. 16, 2737 (1983)] indicates that electron-electron correlation contributes appreciably to the two-photon ionization dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Optical anisotropy in type-II quantum wells on high-index substrates

Optical anisotropy in type-II quantum wells (QWs) on high-index (11n) substrates is studied theoretically. By solving 6 × 6 Luttinger-Kohn Hamiltonian, we analyze GaSb{sub x}As{sub 1-x}/In{sub x}Ga{sub 1-x}As type-II QWs and calculate the degree ρ of polarization at various compositions X. With increasing X, the preferential direction of the polarization is changed from [11-2/n] ([-110]) to [-110] ([11-2/n]) directions for n > 1 (n < 1). The optical anisotropy can be vanished even on high-index (11n) substrates by adjusting the composition X. These curious polarization properties are originated from the spatial separation of electrons and holes in the type-II QWs, where the overlap integral of their wave functions is strongly affected by the composition X.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

New insights on the nature of two-dimensional polarons in semiconducting polymers: Infrared absorption in poly(3-hexylthiophene)

Infrared absorption of positively charged polarons in conjugated polymer chains and π-stacked aggregates is investigated theoretically, employing a Holstein-based Hamiltonian which treats electronic coupling, electron-vibrational coupling, and disorder on equal footing. The spectra evaluated from the Hamiltonian expressed in a one- and two-particle basis set are essentially exact, insofar as the main, aromatic-quinoidal vibrational mode is treated fully nonadiabatically. Diagonal and off-diagonal (“paracrystalline”) disorder are resolved along the polymer axis (x) and the aggregate stacking axis (y). Disorder along the polymer axis selectively attenuates the x-polarized spectrum, which is dominated by the polaron peak P{sub 1}. Disorder along the stacking axis selectively attenuates the y-polarized spectrum, which is dominated by the lower-energy charge-transfer peak, DP{sub 1}. Calculated spectra are in excellent agreement with the measured induced-absorption and charge-modulation spectra, reproducing the peak positions and relative peak intensities within a line shape rich in vibronic structure. Our nonadiabatic approach predicts the existence of a weak, x-polarized peak P{sub 0}, slightly blueshifted from DP{sub 1}. The peak is intrinsic to single polymer chains and appears in a region of the spectrum where narrow infrared active vibrational modes have been observed in nonaggregated conjugated polymers. The polaron responsible for P{sub 0} is composed mainly of two-particle wave functions and cannot be accounted for in the more conventional adiabatic treatments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗