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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 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Computational Study of the Resonance Enhancement of Raman Signals of Ligands Adsorbed to CdSe Clusters through Photoexcitation of the Cluster

This paper describes density-functional-theory-based computations of resonance Raman (RR) spectra of ligand molecules adsorbed to the surface of a Cd 16 Se 13 cluster. Signals from asymmetric vibrational modes of ligand binding groups, such as the asymmetric O–C–O stretching modes of carboxylates, are enhanced relative to the symmetric vibrational modes when the excitation energy is on-resonance with the excitonic energy of the cluster. Certain ligand molecules have frontier orbitals with the correct energies and symmetries to mix with the orbitals of the CdSe cluster, and as a result, the wave functions of the electron and the hole delocalize from the cluster onto the ligand molecules; experimentally, this delocalization results in a bathochromic shift of the band edge excitonic absorption. Increased excitonic delocalization results in greater vibronic coupling between the exciton and the ligand vibrations and, on average, preferential enhancements in the RR signals of those vibrations. This work suggests that the use of exciton-delocalizing ligands to optimize electronic coupling between neighboring CdSe nanoparticles may, at the same time, enhance the rates of nonradiative exciton decay by coupling the exciton and ligand vibrational modes.

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

Accurate potential energy, dipole moment curves, and lifetimes of vibrational states of heteronuclear alkali dimers

We calculate the potential energy curves, the permanent dipole moment curves, and the lifetimes of the ground and excited vibrational states of the heteronuclear alkali dimers XY (X, Y = Li, Na, K, Rb, Cs) in the X{sup 1}Σ{sup +} electronic state using the coupled cluster with singles doubles and triples method. All-electron quadruple-ζ basis sets with additional core functions are used for Li and Na, and small-core relativistic effective core potentials with quadruple-ζ quality basis sets are used for K, Rb, and Cs. The inclusion of the coupled cluster non-perturbative triple excitations is shown to be crucial for obtaining the accurate potential energy curves. A large one-electron basis set with additional core functions is needed for the accurate prediction of permanent dipole moments. The dissociation energies are overestimated by only 14 cm{sup −1} for LiNa and by no more than 114 cm{sup −1} for the other molecules. The discrepancies between the experimental and calculated harmonic vibrational frequencies are less than 1.7 cm{sup −1}, and the discrepancies for the anharmonic correction are less than 0.1 cm{sup −1}. We show that correlation between atomic electronegativity differences and permanent dipole moment of heteronuclear alkali dimers is not perfect. To obtain the vibrational energies and wave functions the vibrational Schrödinger equation is solved with the B-spline basis set method. The transition dipole moments between all vibrational states, the Einstein coefficients, and the lifetimes of the vibrational states are calculated. We analyze the decay rates of the vibrational states in terms of spontaneous emission, and stimulated emission and absorption induced by black body radiation. In all studied heteronuclear alkali dimers the ground vibrational states have much longer lifetimes than any excited states.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Final technical report: SciDAC partnership "Predictive Computing for Condensed Matter"

Fundamental progress in energy technology depends critically on our ability to design, fabricate, characterize, and optimize advanced materials that can convert, transport, and store energies as well as display useful functions at minimum energy consumptions. To achieve this, we must first understand mechanisms underlying the functions and then be able to design materials with predicted properties. Unlike conventional structural materials, optoelectronic or magnetic materials for energy technology operate by quantum mechanical principles, which are hard to extract from experiments alone. Some representative unsolved problems of condensed-phase electronic structures in general include (1) the detailed mechanism of high-temperature superconductors such as cuprates and iron-arsenide materials; (2) the structures of solids in the presence of polymorphism; (3) excited states in solids and systematically accurate calculations of quasiparticle energy bands; (4) the structure of strongly correlated wave functions of solids. In this project, we aim at establishing general and predictive mathematical theories for solids and computational methods that implement them. We will then apply these methods to outstanding solid-state problems recognized by experimentalists including the above, with a view to solving them computationally. Hence, the project has the following three research objectives, all of which have been met: Predictive Electronic Structure Theories for Solids, Scalable Algorithms and Software, and Applications to Outstanding Condensed Matter Problems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Quantum Computation and Visualization of Hamiltonians Using Discrete Quantum Mechanics and IBM QISKit

Quantum computers have the potential to transform the ways in which we tackle some important problems. The efforts by companies like Google, IBM and Microsoft to construct quantum computers have been making headlines for years. Equally important is the challenge of translating problems into a state that can be fed to these machines. Because quantum computers are in essence controllable quantum systems, the problems that most naturally map to them are those of quantum mechanics. Quantum chemistry has seen particular success in the form of the variational quantum eigensolver (VQE) algorithm, which is used to determine the ground state energy of molecular systems. The goal of our work has been to use the matrix formulation of quantum mechanics to translate other systems so that they can be run through this same algorithm. We describe two ways of accomplishing this using a position basis approach and a Gaussian basis approach. We use this translation to compute finite temperature quantities such as the average energy as a function of temperature. We do this by constructing a 0+1- dimensional thermal field theory, constructing a thermal double of the system and using tensor products to construct operators in the system coupled to a heat bath. We also discuss how to include a chemical potential in the quantum computations. We then connect the 0+1 formalism to gauge theory by using an effective matrix model description used in nuclear theory. We study effective potentials for components of the gauge field and use the VQE algorithm to calculate the ground state energies. We also visualize the wave functions from the eigensolver and make comparisons to theoretical results obtained with continuous operators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

An intriguing intermediate state as a bridge between antiferroelectric and ferroelectric perovskites

The configuration of electric or magnetic dipoles embedded into a crystal lattice gives rise to the defining physical properties of a functional material. The prevailing antiferroelectric materials have so far been allusively assumed to be in a strict antiparallel electric polarization configuration, although they have shown huge potential applications for use in electronic devices. Herein, we have revealed for the first time the complex crystal structure of an intermediate state between the two conventional antiferroelectric (AFE) and ferroelectric (FE) states in PbZrO 3 -based perovskites by employing a combination of advanced synchrotron X-ray, neutron and three-dimensional (3D) electron diffraction techniques. We found that the intermediate state displays an intriguing flexible configuration of a sinusoidal wave functional with imbalanced polarization, different to the commonly believed antiparallel and balanced polarization. Such an intermediate state was concluded to act as a bridge between the conventional AFE and FE states. Our observations offer new insight into the AFE state and its transformation into the FE state. Such an intermediate state with a unique polarization configuration is believed to be a common feature that occurs in high-performance AFE perovskite materials.

36 MATERIALS SCIENCE↗
NASA NTRS1996

Controlled Quantum Packets

We look at time evolution of a physical system from the point of view of dynamical control theory. Normally we solve motion equation with a given external potential and we obtain time evolution. Standard examples are the trajectories in classical mechanics or the wave functions in Quantum Mechanics. In the control theory, we have the configurational variables of a physical system, we choose a velocity field and with a suited strategy we force the physical system to have a well defined evolution. The evolution of the system is the 'premium' that the controller receives if he has adopted the right strategy. The strategy is given by well suited laboratory devices. The control mechanisms are in many cases non linear; it is necessary, namely, a feedback mechanism to retain in time the selected evolution. Our aim is to introduce a scheme to obtain Quantum wave packets by control theory. The program is to choose the characteristics of a packet, that is, the equation of evolution for its centre and a controlled dispersion, and to give a building scheme from some initial state (for example a solution of stationary Schroedinger equation). It seems natural in this view to use stochastic approach to Quantum Mechanics, that is, Stochastic Mechanics [S.M.]. It is a quantization scheme different from ordinary ones only formally. This approach introduces in quantum theory the whole mathematical apparatus of stochastic control theory. Stochastic Mechanics, in our view, is more intuitive when we want to study all the classical-like problems. We apply our scheme to build two classes of quantum packets both derived generalizing some properties of coherent states.

DeMartino, Salvatore↗
DOE OSTI2023

Magnetic Properties of Tetravalent Pu in the Perovskites BaPuO 3 and SrPuO 3

BaPuO 3 and SrPuO 3 were synthesized, and their structures were refined in the orthorhombic space group Pbnm , a common distortion from the classic $Pm\bar{3}$m over barm cubic perovskite. Magnetic-susceptibility measurements, obtained as a function of temperature over the range of 1.8-320 K, exhibit temperature-dependent behavior, with evidence of long-range magnetic order at temperatures higher than their lanthanide and actinide analogues: BaPuO 3 below 164(1) K and SrPuO 3 below 76(1) K. Effective moments of 1.66(10)μ B for BaPuO 3 and 1.84(8)μ B for SrPuO 3 were obtained by fitting their paramagnetic susceptibilities using the Curie-Weiss law. Further, both are below the free-ion value of 2.68 μ B expected for a Pu 4+ 5 $\mid$ 4 ground level. Ab initio wave function calculations, performed at the relativistic complete active space level including spin-orbit coupling and with an embedded cluster approach that neglects interactions between Pu centers, were used to generate embedded-cluster Pu 4+ magnetic susceptibilities. The calculations agree well with experimental data at higher temperatures, providing evidence that a single-ion representation is sufficient to account for the observed paramagnetic behavior without the need to invoke charge transfer, disproportionation, strong covalent bonding, or other more complex electronic behavior.

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

Multielectron effects in the photoelectron momentum distribution of noble-gas atoms driven by visible-to-infrared-frequency laser pulses: A time-dependent density-functional-theory approach

In this work, we present the photoelectron momentum distributions (PMDs) of helium, neon, and argon atoms driven by a linearly polarized, visible (527-nm) or near-infrared (800-nm) laser pulse (20 optical cycles in duration) based on the time-dependent density-functional theory (TDDFT) under the local-density approximation with a self-interaction correction. A set of time-dependent Kohn-Sham equations for all electrons in an atom is numerically solved using the generalized pseudospectral method. An effect of the electron-electron interaction driven by a visible laser field is not recognizable in the helium and neon PMDs except for a reduction of the overall photoelectron yield, but there is a clear difference between the PMDs of an argon atom calculated with the frozen-core approximation and TDDFT, indicating an interference of its M-shell wave functions during the ionization. Furthermore, we find that the PMDs of degenerate p states are well separated in intensity when driven by a near-infrared laser field, so that the single-active-electron approximation can be adopted safely.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

On the spontaneous emission of electromagnetic radiation in the CSL model

Spontaneous photon emission in the Continuous Spontaneous Localization (CSL) model is studied one more time. In the CSL model each particle interacts with a noise field that induces the collapse of its wave function. As a consequence of this interaction, when the particle is electrically charged, it radiates. As discussed in Adler (2013) the formula for the emission rate, to first perturbative order, contains two terms: one is proportional to the Fourier component of the noise field at the same frequency as that of the emitted photon and one is proportional to the zero Fourier component of the noise field. As discussed in previous works, this second term seems unphysical. In Adler (2013) it was shown that the unphysical term disappears when the noise is confined to a bounded region and the final particle’s state is a wave packet. Here we investigate the origin of this unphysical term and why it vanishes according to the previous prescription. We will see that perturbation theory is formally not valid in the large time limit since the effect of the noise accumulates continuously in time. Therefore either one performs an exact calculation (or at least in some way includes higher order terms) as we do here, or one finds a way to make a perturbative calculation meaningful, e.g., by confining the system as in Adler (2013). -- Highlights: •We compute the electromagnetic radiation emission in collapse models. •Under only the dipole approximation, the equations of motion are solved exactly. •The electromagnetic interaction must be treated exactly. •In order to obtain the correct emission rate the particle must be bounded.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A new generation of effective core potentials from correlated and spin–orbit calculations: Selected heavy elements

We introduce new correlation consistent effective core potentials (ccECPs) for the elements I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with 4d, 5d, 6s, and 6p valence spaces. These ccECPs are given as a sum of spin-orbit averaged relativistic effective potential (AREP) and effective spin–orbit (SO) terms. The construction involves several steps with increasing refinements from more simple to fully correlated methods. The optimizations are carried out with objective functions that include weighted many-body atomic spectra, norm-conservation criteria, and SO splittings. Transferability tests involve molecular binding curves of corresponding hydride and oxide dimers. The constructed ccECPs are systematically better and in a few cases on par with previous effective core potential (ECP) tables on all tested criteria and provide a significant increase in accuracy for valence-only calculations with these elements. Our study confirms the importance of the AREP part in determining the overall quality of the ECP even in the presence of sizable spin–orbit effects. The subsequent quantum Monte Carlo calculations point out the importance of accurate trial wave functions that, in some cases (mid-series transition elements), require treatment well beyond a single-reference.

Wang, Guangming (ORCID:0000000231327925)↗
DOE OSTI2021

Large-momentum effective theory

Since the parton model was introduced by Feynman more than 50 years ago, much has been learned about the partonic structure of the proton through a large body of high-energy experimental data and dedicated global fits. However, limited progress has been made in calculating partonic observables such as the parton distribution function (PDFs) from the fundamental theory of strong interactions, quantum chromodynamics (QCD). Recently some advocated for a formalism, large-momentum effective theory (LaMET), through which one can extract parton physics from the properties of the proton traveling at a moderate boost factor such as γ ~ 2 – 5 . The key observation behind this approach is that Lorentz symmetry allows the standard formalism of partons in terms of light-front operators to be replaced by an equivalent one with large-momentum states and time-independent operators of a universality class. With LaMET, the PDFs, generalized PDFs or generalized parton distributions, transverse-momentum-dependent PDFs, and light-front wave functions can all be extracted in principle from lattice simulations of QCD (or other nonperturbative methods) through standard effective field theory matching and running. Future lattice QCD calculations with exascale computational facilities could help one to understand the experimental data related to the hadronic structure, including those from the upcoming electron-ion colliders dedicated to exploring the partonic landscape of the proton. In this work, the progress made in the past few years in the development of the LaMET formalism and its applications is reviewed, with an emphasis on a demonstration of its effectiveness from initial lattice QCD simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1986

Theoretical dipole moments for the first-row transition metal hydrides

Spectroscopic parameters (D sub e, r sub e, mu) are determined for the first-row transition metal hydrides using better than DZP basis sets at the modified coupled pair functional (MCPF) level. Extensive comparisons between MCPF and complete-active space self-consistent field (CASSCF)/MRCI calculations with natural orbital iterations, and studies with more extensive basis sets, show this level of treatment to supply an accurate and cost-effective treatment of these systems. For the transition metal hydrides, the bonding can arise from either the 3d(n)4s(2) or 3d(n + 1)4s(1) atomic asymptotes, or a mixture of both. Since the dipole moment arising from these two bonding mechanisms is very different, the dipole moment is found to be directly related to the 3d population. Thus, the magnitude of the dipole moments provides a sensitive test of the wave function, and gives insight into the nature of the bonding.

Chong, D. P.↗
DOE OSTI2023

Landau-Ginzburg theory of charge density wave formation accompanying lattice and electronic long-range ordering

Here we propose an analytical Landau-Ginzburg (LG) theory of the charge density waves coupled with lattice and electronic long-range order parameters. Examples of long-range order include the electronic wave function of superconducting Cooper pairs, structural distortions, electric polarization, and magnetization. We formulate the LG free energy density as a power expansion with respect to the charge density and other long-range order parameters as well as their spatial gradients and biquadratic coupling terms. We introduced a biquadratic coupling between the charge density gradient and long-range order parameters as well as nonlinear higher gradients of the long-range order parameters. The biquadratic gradient coupling is critical to the appearance of different spatially modulated phases in charge-ordered ferroics and high-temperature superconductors. We derived the thermodynamic conditions for the stability of the spatially modulated phases, which are the intertwined spatial waves of charge density and lattice/electronic long-range order. The analytical expressions for the energies of different phases, corresponding order parameters, charge density waves amplitudes, and modulation periods obtained in this paper can be employed to guide the comprehensive physical explanation, deconvolution, and Bayesian analysis of experimental data on quantum materials ranging from charge-ordered ferroics to high-temperature superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Light (anti)nuclei production in Pb-Pb collisions at s N N = 5.02 TeV

The measurement of the production of deuterons, tritons and 3 He and their antiparticles in Pb-Pb collisions at $\sqrt{s_{NN}}$= 5.02 TeV is presented in this article. The measurements are carried out at midrapidity (|y| < 0.5) as a function of collision centrality using the ALICE detector. The p T -integrated yields, the coalescence parameters and the ratios to protons and antiprotons are reported and compared with nucleosynthesis models. The comparison of these results in different collision systems at different center-of-mass collision energies reveals a suppression of nucleus production in small systems. In the Statistical Hadronisation Model framework, this can be explained by a small correlation volume where the baryon number is conserved, as already shown in previous fluctuation analyses. However, a different size of the correlation volume is required to describe the proton yields in the same data sets. The coalescence model can describe this suppression by the fact that the wave functions of the nuclei are large and the fireball size starts to become comparable and even much smaller than the actual nucleus at low multiplicities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1974

Technique for direct measurement of magnetic entropy of solids: Results for dysprosium titanium oxide

A measurement technique was devised which permits direct observation of the magnetic entropy of solids as a function of applied magnetic field. Measurements were made of the magnetic entropy, in the temperature range 2 to 20 K, of polycrystalline samples of dysprosium titanium oxide (Dy2Ti2O7) to determine its suitability for use as the working substance of a magnetic refrigerator. Magnetization measurements were also made at 4.2 K and below to provide additional information on the nature of the compound. The measurements indicated that crystalline electric fields perturbed the ground state of the dysprosium ions, removed the 16-fold degeneracy predicted by Hund's rules, and left only a twofold degeneracy in its place. A positive, temperature independent contribution to the magnetization was observed in the saturation region, which indicated that the doublet ground-state wave function was perturbed by a nearby unpopulated upper energy level.

Flood, D. J.↗
DOE OSTI2016

The Reynolds stress induced by weakly up-down asymmetric ion temperature gradient mode

A weakly up-down asymmetric ion temperature gradient (ITG) mode (formed in the up-down symmetric equilibrium), localized in the bad curvature region, may contribute dominantly to the nonlinear Reynolds stress because its growth rate is higher than the competing modes: the strongly up-down asymmetric modes, and other modes peaked (poloidally) away from the outboard mid-plane. Based on the fluid ITG model, the parameterized analytic wave function is constructed in the two dimensional (2D) Fourier-ballooning representation, and numerically verified by making use of the finite difference methods. Analytic expressions for the poloidal Reynolds stresses, defined on a rational surface, are given for both the weakly and the strongly up-down asymmetric ITG modes. It is shown here that the poloidal stresses of both modes can be interpreted as a superposition of a monopole and a dipole structure. For comparison with the experiment, the stresses are calculated for L-mode discharge parameters on five machines. Analytic expressions for the total parallel Reynolds stresses (contributed from all rational surfaces) are also derived for both modes: they are also exhibited, graphically, using a Gaussian wave intensity model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Wannier-Mott excitons in semiconductors with a superlattice

The effect of the motion of a Wannier-Mott exciton in semiconductors with a superlattice formed by heterojunctions on the exciton binding energy and wave function is analyzed. This effect arises as a result of the fact that the dispersion laws of the electron and hole that form an exciton in a superlattice differ from the quadratic law. The investigated one-dimensional superlattice consists of alternating semiconductor layers with different energy positions of the conduction and valence bands, i.e., with one-dimensional wells and barriers. The exciton state in a superlattice consisting of quantum dots is analyzed. It is demonstrated that the closer the electron and hole effective masses, the greater the dependence of the binding energy on the exciton quasi-momentum. The possibility of replacing the tunneling excitation transfer between superlattice cells with the dipole-dipole one at certain exciton quasi-wave vector values is investigated.

36 MATERIALS SCIENCE↗
DOE OSTI2019

{beta} and {gamma} bands in N= 80, 90, and 92 isotones investigated with a five-dimensional collective Hamiltonian based on covariant density functional theory: Vibrations, shape coexistence, and superdeformation

A comprehensive systematic study is made for the collective β and γ bands in even-even isotopes with neutron numbers N = 88 to 92 and proton numbers Z = 62 (Sm) to 70 (Yb). Data, including excitation energies, B(E0) and B(E2) values, and branching ratios from previously published experiments are collated with new data presented for the first time in this study. The experimental data are compared to calculations using a five-dimensional collective Hamiltonian (5DCH) based on the covariant density functional theory (CDFT). A realistic potential in the quadrupole shape parameters V (β, γ ) is determined from potential energy surfaces (PES) calculated using the CDFT. The parameters of the 5DCH are fixed and contained within the CDFT. Overall, a satisfactory agreement is found between the data and the calculations. In line with the energy staggering S(I ) of the levels in the 2γ + bands, the potential energy surfaces of the CDFT calculations indicate γ -soft shapes in the N = 88 nuclides, which become γ rigid for N = 90 and N = 92. The nature of the 02 + bands changes with atomic number. In the isotopes of Sm to Dy, they can be understood as β vibrations, but in the Er and Yb isotopes the 02 + bands have wave functions with large components in a triaxial superdeformed minimum. In the vicinity of 152Sm, the present calculations predict a soft potential in the β direction but do not find two coexisting minima. This is reminiscent of 152Sm exhibiting an X(5) behavior. The model also predicts that the 03 + bands are of two-phonon nature, having an energy twice that of the 02 + band. This is in contradiction with the data and implies that other excitation modes must be invoked to explain their origin.

Majola, S. N. T.↗