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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

On the neutrinoless double β{sup +}/EC decays

The neutrinoless double positron-emission/electron-capture (0νβ{sup +}/EC) decays are studied for the magnitudes of the involved nuclear matrix elements (NMEs). Decays to the ground state, 0{sub gs}{sup +}, and excited 0{sup +} states are discussed. The participant many-body wave functions are evaluated in the framework of the quasiparticle random-phase approximation (QRPA). Effective, G-matrix-derived nuclear forces are used in realistic single-particle model spaces. The channels β{sup +}β{sup +}, β{sup +}EC, and the resonant neutrinoless double electron capture (R0νECEC) are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Quantum tunneling between bent semiconductor nanowires

We theoretically investigate the electronic transport properties of two closely spaced L-shaped semiconductor quantum wires, for different configurations of the output channel widths as well as the distance between the wires. Within the effective-mass approximation, we solve the time-dependent Schrödinger equation using the split-operator technique that allows us to calculate the transmission probability, the total probability current, the conductance, and the wave function scattering between the energy subbands. We determine the maximum distance between the quantum wires below which a relevant non-zero transmission is still found. The transmission probability and the conductance show a strong dependence on the width of the output channel for small distances between the wires.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Quantitative properties of clustering within modern microscopic nuclear models

A method for studying cluster spectroscopic properties of nuclear fragmentation, such as spectroscopic amplitudes, cluster form factors, and spectroscopic factors, is developed on the basis of modern precision nuclear models that take into account the mixing of large-scale shell-model configurations. Alpha-cluster channels are considered as an example. A mathematical proof of the need for taking into account the channel-wave-function renormalization generated by exchange terms of the antisymmetrization operator (Fliessbach effect) is given. Examples where this effect is confirmed by a high quality of the description of experimental data are presented. By and large, the method in question extends substantially the possibilities for studying clustering phenomena in nuclei and for improving the quality of their description.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Representing the thermal state in time-dependent density functional theory

Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state by a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wavefunctions are fixed by the initial state in TDDFT. We work to address this puzzle by (A) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (B) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Collision-induced absorption with exchange effects and anisotropic interactions: Theory and application to H{sub 2} − H{sub 2}

We discuss three quantum mechanical formalisms for calculating collision-induced absorption spectra. First, we revisit the established theory of collision-induced absorption, assuming distinguishable molecules which interact isotropically. Then, the theory is rederived incorporating exchange effects between indistinguishable molecules. It is shown that the spectrum can no longer be written as an incoherent sum of the contributions of the different spherical components of the dipole moment. Finally, we derive an efficient method to include the effects of anisotropic interactions in the computation of the absorption spectrum. This method calculates the dipole coupling on-the-fly, which allows for the uncoupled treatment of the initial and final states without the explicit reconstruction of the many-component wave functions. The three formalisms are applied to the collision-induced rotation-translation spectra of hydrogen molecules in the far-infrared. Good agreement with experimental data is obtained. Significant effects of anisotropic interactions are observed in the far wing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Kondo Physics and Unconventional Superconductivity in the U Intermetallic U 2 PtC 2 Revealed by NMR

The set of slides begins by discussing the topic NMR of heavy fermion superconductors under the topics heavy fermion materials, superconductivity, and nuclear magnetic resonance. The history of these phenomena is sketched, with particular mention made of CeCu 2 Si 2 , UPt 3 , and UBe 13 . Unconventional superconductivity, which is non-phonon mediated superconductivity, presents a high T c (up to ~150 K), and involves a more complicated spin/orbital wave function. The presentation then goes on to give experimental NMR results for U 2 PtC 2 and Pu-115’s.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Automated Construction of Potential Energy Surfaces Suitable to Describe van der Waals Complexes with Highly Excited Nascent Molecules: The Rotational Spectra of Ar–CS( v ) and Ar–SiS( v )

Some reactions produce extremely hot nascent products which nevertheless can form sufficiently long-lived van der Waals (vdW) complexes—with atoms or molecules from a bath gas—as to be observed via microwave spectroscopy. Theoretical calculations of such unbound resonance states can be much more challenging than ordinary bound-state calculations depending on the approach employed. One encounters not just the floppy, and perhaps multiwelled potential energy surface (PES) characteristic of vdWs complexes, but in addition, one must contend with excitation of the intramolecular modes and its corresponding influence on the PES. Straightforward computation of the (resonance) rovibrational levels of interest, involves the added complication of the unbound nature of the wave function, often treated with techniques such as introducing a complex absorbing potential. Here, we have demonstrated that a simplified approach of making a series of vibrationally effective PESs for the intermolecular coordinates—one for each reaction product vibrational quantum number of interest—can produce vdW levels for the complex with spectroscopic accuracy. This requires constructing a series of appropriately weighted lower-dimensional PESs for which we use our freely available PES-fitting code AUTOSURF. The applications of this study are the Ar–CS and Ar–SiS complexes, which are isovalent to Ar–CO and Ar–SiO, the latter of which we considered in a previously reported study. Using a series of vibrationally effective PESs, rovibrational levels and predicted microwave transition frequencies for both complexes were computed variationally. A series of shifting rotational transition frequencies were also computed as a function of the diatom vibrational quantum number. The predicted transitions were used to guide and inform an experimental effort to make complementary observations. Comparisons are given for the transitions that are within the range of the spectrometer and were successfully recorded. Calculations of the rovibrational level pattern agree to within 0.2% with experimental measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Quantum entanglement for helium atom in the Debye plasmas

In the present work, we present an investigation on quantum entanglement of the two-electron helium atom immersed in weakly coupled Debye plasmas, modeled by the Debye-Hückel, or screened Coulomb, potential to mimic the interaction between two charged particles inside the plasma. Quantum entanglement is related to correlation effects in a multi-particle system. In a bipartite system, a measurement made on one of the two entangled particles affects the outcome of the other particle, even if such two particles are far apart. Employing wave functions constructed with configuration interaction B-spline basis, we have quantified von Neumann entropy and linear entropy for a series of He {sup 1,3}S{sup e} and {sup 1,3}P{sup o} states in plasma-embedded helium atom.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Updated constraints on the light-neutrino exchange mechanisms of the 0νββ-decay

The neutrinoless double-beta (0νββ) decay associated with light neutrino exchange mechanisms, which are due to both left-handed V-A and right-handed V+A leptonic and hadronic currents, is discussed by using the recent progress achieved by the GERDA, EXO and KamlandZen experiments. The upper limits for effective neutrino mass m{sub ββ} and the parameters 〈λ〉 and 〈η〉 characterizing the right handed current mechanisms are deduced from the data on the 0νββ-decay of {sup 76}Ge and {sup 136}Xe using nuclear matrix elements calculated within the nuclear shell model and quasiparticle random phase approximation and phase-space factors calculated with exact Dirac wave functions with finite nuclear size and electron screening. The careful analysis of upper constraints on effective lepton number violating parameters assumes a competition of the above mechanisms and arbitrary values of involved CP violating phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

First-principles calculation of excited states of diatomic molecules: a benchmark for the Gutzwiller conjugate gradient minimisation method

We recently proposed the Gutzwiller conjugate gradient minimisation (GCGM) method for efficient and accurate calculation of the ground state total energy of molecular and bulk systems. The GCGM method is developed under the framework of Gutzwiller wave function but goes beyond the commonly adopted Gutzwiller approximation to improve the accuracy and flexibility in treating the correlation effects. In this conference proceeding, we benchmark the GCGM method with the calculation of excited state potential energy curves of three diatomic molecules, namely H 2 , N 2 , and O 2 . Our calculations demonstrate the flexibility and reasonable accuracy of the method.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Variational Monte Carlo calculations of lithium atom in strong magnetic field

The variational Monte Carlo method is applied to investigate the ground state and some excited states of the lithium atom and its ions up to Z = 10 in the presence of an external magnetic field regime with γ = 0–100 arb. units. The effect of increasing field strength on the ground state energy is studied and precise values for the crossover field strengths were obtained. Our calculations are based on using accurate forms of trial wave functions, which were put forward in calculating energies in the absence of magnetic field. Furthermore, the value of Y at which ground-state energy of the lithium atom approaches to zero was calculated. The obtained results are in good agreement with the most recent values and also with the exact values.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Experimental determination of the neutron channeling length in a planar waveguide

In neutron waveguides, the neutron wave is confined inside the guiding layer of the structure and can escape from the layer edge as a microbeam. The channeling within the guiding layer is accompanied by an exponential decay of the neutron wave function density inside the waveguide. Here, we report direct determination of the corresponding decay constant, termed the neutron channeling length. For this, we measured the microbeam intensity as a function of the length of a neutron absorbing layer of variable length placed onto the surface of a waveguide structure. Such planar neutron waveguides transform a conventional neutron beam into an extremely narrow but slightly divergent microbeam, which can be used for the investigation of nanostructures with submicron spatial resolution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Structure of 2{sub 1,2}{sup +} states in {sup 132,134,136}Te

Starting fromthe Skyrme interaction f- together with the volume pairing interaction, we study the g factors for the 2{sub 1,2}{sup +} excitations of {sup 132,134,136}Te. The coupling between one- and two-phonon terms in the wave functions of excited states is taken into account within the finite-rank separable approximation. Using the same set of parameters we describe the available experimental data and give the prediction for {sup 136}Te, g(2{sub 1}{sup +}) = −0.18 in comparison to +0.32 in the case of {sup 132}Te.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Wavelength limits for InGaN quantum wells on GaN

The emission wavelength of coherently strained InGaN quantum wells (QW) is limited by the maximum thickness before relaxation starts. For high indium contents x>40% the resulting wavelength decreases because quantum confinement dominates. For low indium content x<40% the electron hole wave function overlap (and hence radiative emission) is strongly reduced with increasing QW thickness due to the quantum confined Stark effect and imposes another limit. This results in a maximum usable emission wavelength at around 600 nm for QWs with 40%-50% indium content. Relaxed InGaN buffer layers could help to push this further, especially on non- and semi-polar orientations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Manifesting pseudo-spin polarization of graphene with field emission image

Coherent emission of electron from graphene in both electric and magnetic fields is studied. We obtain the emission wave function analytically. The emission current density is calculated. The structure of Landau levels is recognizable in the emission image. The emission pattern depends on the phase difference of two sub-lattices. We find that the pattern changes obviously with the gate voltage on the edge. It provides a way to manipulate the emission pattern.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

The knockout reaction of {sup 15}C on a {sup 9}Be target at intermediate energies

In this work, neutron knockout reactions of {sup 15}C on a {sup 9}Be target at energy 103 and 250 MeV/nucleon are studied. Using the Eikonal approximation of the Glauber model, total neutron removal cross sections, the stripping and diffractive cross sections as well as {sup 14}C longitudinal momentum distributions are determined in both {sup 15}C ground state and exited states of the wave function. We compared the results of our calculations with the available experimental data obtained recently. The calculated cross sections of {sup 15}C and {sup 14}C reactions, as well as the momentum distribution are in relatively good agreement with available data.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

The modified equation for spinless particles and superalgebra

In this paper we consider modified wave equations for spinless particles in an external magnetic field. We consider 4-potentials which guarantee Lorentz' and Coulomb's conditions. The new variable for modified wave equation leads us to consider the associated Laguerre differential equation. We take advantage of the factorization method in Laguerre differential equation and solve the modified equation. In order to obtain the wave function, energy spectrum and its quantization, we will establish conditions for the orbital quantum number. We account such orbital quantum number and obtain the raising and lowering operators. If we want to have supersymmetry partners, we need to apply the shape invariance condition. This condition for the partner potential will help us find the limit of ρ as ρ=±√(l)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

J=0,J=J{sub max}, and quadrupole pairing

We consider 2 neutrons and 2 protons in the g{sub 9/2} shell. Wave functions and energy levels are obtained for various interactions. The wavefunctions for states with total angular momentum I greater than or equal to 10 are not affected by what the pairing interaction (J=0T=1) is. Other parts of the interaction are therefore of increased importance. Furthermore, states with I greater than or equal to 12 are not affected by the J=2 interaction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗