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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

A noniterative asymmetric triple excitation correction for the density-fitted coupled-cluster singles and doubles method: Preliminary applications

An efficient implementation of the asymmetric triples correction for the coupled-cluster singles and doubles [ΛCCSD(T)] method [S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 5243 (1998); T. D. Crawford and J. F. Stanton, Int. J. Quantum Chem. 70, 601 (1998)] with the density-fitting [DF-ΛCCSD(T)] approach is presented. The computational time for the DF-ΛCCSD(T) method is compared with that of ΛCCSD(T). Our results demonstrate that the DF-ΛCCSD(T) method provide substantially lower computational costs than ΛCCSD(T). Further application results show that the ΛCCSD(T) and DF-ΛCCSD(T) methods are very beneficial for the study of single bond breaking problems as well as noncovalent interactions and transition states. We conclude that ΛCCSD(T) and DF-ΛCCSD(T) are very promising for the study of challenging chemical systems, where the coupled-cluster singles and doubles with perturbative triples method fails.

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

Stability of dust ion acoustic solitary waves in a collisionless unmagnetized nonthermal plasma in presence of isothermal positrons

A three-dimensional KP (Kadomtsev Petviashvili) equation is derived here describing the propagation of weakly nonlinear and weakly dispersive dust ion acoustic wave in a collisionless unmagnetized plasma consisting of warm adiabatic ions, static negatively charged dust grains, nonthermal electrons, and isothermal positrons. When the coefficient of the nonlinear term of the KP-equation vanishes an appropriate modified KP (MKP) equation describing the propagation of dust ion acoustic wave is derived. Again when the coefficient of the nonlinear term of this MKP equation vanishes, a further modified KP equation is derived. Finally, the stability of the solitary wave solutions of the KP and the different modified KP equations are investigated by the small-k perturbation expansion method of Rowlands and Infeld [J. Plasma Phys. 3, 567 (1969); 8, 105 (1972); 10, 293 (1973); 33, 171 (1985); 41, 139 (1989); Sov. Phys. - JETP 38, 494 (1974)] at the lowest order of k, where k is the wave number of a long-wavelength plane-wave perturbation. The solitary wave solutions of the different evolution equations are found to be stable at this order.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

A conservative scheme for electromagnetic simulation of magnetized plasmas with kinetic electrons

A conservative scheme has been formulated and confirmed for gyrokinetic particle simulations of electromagnetic waves and instabilities in magnetized plasmas. An electron continuity equation derived from the drift kinetic equation is used to time advance the electron density perturbation by using the perturbed mechanical flow calculated from the parallel vector potential, and the parallel vector potential is solved by using the perturbed canonical flow from the perturbed distribution function. In gyrokinetic particle simulations using this new scheme, the shear Alfvén wave dispersion relation in the shearless slab and continuum damping in the sheared cylinder have been recovered. The new scheme overcomes the stringent requirement in the conventional perturbative simulation method that perpendicular grid size needs to be as small as electron collisionless skin depth even for the long wavelength Alfvén waves. The new scheme also circumvents the problem in the typical approach that an unphysically large parallel electric field arises due to the inconsistency between electrostatic potential calculated from the perturbed density and vector potential calculated from the perturbed canonical flow. Lastly, the gyrokinetic particle simulations of the Alfvén waves in sheared cylinder have superior numerical properties compared with the fluid simulations, which suffer from numerical difficulties associated with singular mode structures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1983

Image motion compensation by area correlation and centroid tracking of solar surface features

An experimental solar correlation tracker was tested and evaluated on a ground-based solar magnetograph. Using sunspots as fixed targets, tracking error signals were derived by which the telescope image was stabilized against wind induced perturbations. Two methods of stabilization were investigated; mechanical stabilization of the image by controlled two-axes motion of an active optical element in the telescope beam, and electronic stabilization by biasing of the electron scan in the recording camera. Both approaches have demonstrated telescope stability of about 0.6 arc sec under random perturbations which can cause the unstabilized image to move up to 120 arc sec at frequencies up to 30 Hz.

Nein, M. E.↗
DOE OSTI2015

Photodissociation dynamics of CH{sub 3}C(O)SH in argon matrix: A QM/MM nonadiabatic dynamics simulation

In this work, we have first employed the combined quantum mechanics/molecular mechanics (QM/MM) method to study the photodissociation mechanism of thioacetic acid CH{sub 3}C(O)SH in the S{sub 1}, T{sub 1}, and S{sub 0} states in argon matrix. CH{sub 3}C(O)SH is treated quantum mechanically using the complete active space self-consistent field and complete active space second-order perturbation theory methods; argon matrix is described classically using Lennard-Jones potentials. We find that the C-S bond fission is predominant due to its small barriers of ca. 3.0 and 1.0 kcal/mol in the S{sub 1} and T{sub 1} states. It completely suppresses the nearby C—C bond fission. After the bond fission, the S{sub 1} radical pair of CH{sub 3}CO and SH can decay to the S{sub 0} and T{sub 1} states via internal conversion and intersystem crossing, respectively. In the S{sub 0} state, the radical pair can either recombine to form CH{sub 3}C(O)SH or proceed to form molecular products of CH{sub 2}CO and H{sub 2}S. We have further employed our recently developed QM/MM generalized trajectory-based surface-hopping method to simulate the photodissociation dynamics of CH{sub 3}C(O)SH. In 1 ps dynamics simulation, 56% trajectories stay at the Franck-Condon region; the S{sub 1} C—S bond fission takes place in the remaining 44% trajectories. Among all nonadiabatic transitions, the S{sub 1} → S{sub 0} internal conversion is major (55%) but the S{sub 1} → T{sub 1} intersystem crossing is still comparable and cannot be ignored, which accounts for 28%. Finally, we have found a radical channel generating the molecular products of CH{sub 2}CO and H{sub 2}S, which is complementary to the concerted molecular channel. The present work sets the stage for simulating photodissociation dynamics of similar thio-carbonyl systems in matrix.

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

Coupled cluster spectroscopic properties of the coinage metal nitrosyls, M–NO (M = Cu, Ag, Au)

Ab initio near-equilibrium potential energy and dipole moment surfaces for the bent CuNO, AgNO, and AuNO molecules have been calculated under the Feller-Peterson-Dixon (FPD) composite framework at the coupled cluster level of theory including complete basis set extrapolation, outer-core correlation, scalar relativistic effects, and spin-orbit coupling. The Brueckner coupled cluster doubles with perturbative triples method, BCCD(T), was used to greatly improve upon CCSD(T), which was particularly problematic for CuNO. In the latter case the BCCD(T) vibrational frequencies showed significant differences compared to CCSD(T), e.g., nearly 65 cm -1 for the NO stretching frequency, and BCCD(T) also resulted in much better agreement with the available experimental frequencies. A full range of ro-vibrational spectroscopic constants are given for all three molecules of this study using the accurate composite potential energy functions and employing 2nd-order vibrational perturbation theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Analytic Gradients for Equation-of-Motion Coupled Cluster with Single, Double, and Perturbative Triple Excitations

Understanding the process of molecular photoexcitation is crucial in various fields, including drug development, materials science, photovoltaics, and more. The electronic vertical excitation energy is a critical property, for example in determining the singlet-triplet gap of chromophores. However, a full understanding of excited-state processes requires additional explorations of the excited-state potential energy surface and electronic properties, which is greatly aided by the availability of analytic energy gradients. Owing to its robust high accuracy over a wide range of chemical problems, equation-of-motion coupled-cluster with single and double excitations (EOM-CCSD) is a powerful method for predicting excited state properties, and the implementation of analytic gradients of many EOM-CCSD (excitation energies, ionization potentials, electron attachment energies, etc.) along with numerous successful applications high- lights the flexibility of the method. In specific cases where a higher level of accuracy is needed or in more complex electronic structures, the inclusion of triple excitations becomes essential, for example, in the EOM-CCSD* approach of Saeh and Stanton. In this work, we derive and implement for the first time the analytic gradients of EOMEE-CCSD*, which also provides a template for analytic gradients of related ex- cited state methods with perturbative triple excitations. Here, the capabilities of analytic EOMEE-CCSD* gradients are illustrated by several representative examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Non-stationary Almost Sure Invariance Principle for Hyperbolic Systems with Singularities

We investigate a wide class of two-dimensional hyperbolic systems with singularities, and prove the almost sure invariance principle (ASIP) for the random process generated by sequences of dynamically Hölder observables. The observables could be unbounded, and the process may be non-stationary and need not have linearly growing variances. Our results apply to Anosov diffeomorphisms, Sinai dispersing billiards and their perturbations. The random processes under consideration are related to the fluctuation of Lyapunov exponents, the shrinking target problem, etc.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Turbomole

Turbomole is a highly optimized software package for large‐scale quantum chemical simulations of molecules, clusters, and periodic solids. Turbomole uses G aussian basis sets and specializes on predictive electronic structure methods with excellent cost to performance characteristics, such as (time‐dependent) density functional theory ( TDDFT ), second‐order M øller– P lesset theory, and explicitly correlated coupled cluster ( CC ) methods. These methods are combined with ultraefficient and numerically stable algorithms such as integral‐direct and Laplace transform methods, resolution‐of‐the‐identity, pair natural orbitals, fast multipole, and low‐order scaling techniques. Apart from energies and structures, a variety of optical, electric, and magnetic properties are accessible from analytical energy derivatives for electronic ground and excited states. Recent additions include post‐ K ohn– S ham calculations within the random phase approximation, periodic calculations, spin–orbit couplings, explicitly correlated CC singles doubles and perturbative triples methods, CC singles doubles excitation energies, and nonadiabatic molecular dynamics simulations using TDDFT . A dedicated graphical user interface and a user support network are also available. This article is categorized under: Software > Quantum Chemistry

Furche, Filipp↗
DOE OSTI2014

Phase-mixing of Langmuir oscillations in cold electron-positron-ion plasmas

Space-time evolution of Langmuir oscillations in a cold homogeneous electron-positron-ion plasma has been analyzed by employing a straightforward perturbation expansion method, showing phase-mixing and, thus, wave-breaking of excited oscillations at arbitrary amplitudes. Within an assumption of infinitely massive ions, an approximate phase-mixing time is found to scale as ω{sub pe}t{sub mix}∼[(6/δ{sup 2})((2−α){sup 5/2}/(1−α))]{sup 1/3}, where “δ” and “α” (= n{sub 0i}/n{sub 0e}) are the amplitude of perturbation and the ratio of equilibrium ion density to equilibrium electron density, respectively, and ω{sub pe}∼√(4πn{sub 0e}e{sup 2}/m) is the electron plasma frequency. The results presented on phase-mixing of Langmuir modes in multispecies plasmas are expected to be relevant to laboratory and astrophysical environments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1990

A numerical method for relating two- and three-dimensional pressure distributions on transonic wings

This paper presents a preliminary design method for determining a wing's design pressure distribution and geometry based on airfoil normal Mach numbers and airfoil loading. In this method, the perturbation velocities in supercritical regions are computed from airfoil transonic normal Mach numbers and include the influence of local sweep, taper, and three-dimensional induced velocities, so that the appearance and strength of shocks can be expected to resemble those of the airfoil. The velocities in subcritical wing regions are scaled first with simple sweep theory, and then to achieve the desired load distribution. The method was applied to the design of an oblique flying wing, using a linear potential method. The required wing area could be reduced by 14 percent using this method rather than simple sweep theory.

Kroo, Ilan↗
DOE OSTI2023

Computational projects with the Landau–Zener problem in the quantum mechanics classroom

The Landau–Zener problem, where a minimum energy separation is passed with constant rate in a two-state quantum-mechanical system, is an excellent model quantum system for a computational project. It requires a low-level computational effort, but has a number of complex numerical and algorithmic issues that can be resolved through dedicated work. It can be used to teach computational concepts, such as accuracy, discretization, and extrapolation, and it reinforces quantum concepts of time-evolution via a time-ordered product and of extrapolation to infinite time via time-dependent perturbation theory. Additionally, we discuss the concept of compression algorithms, which are employed in many advanced quantum computing strategies, and easy to illustrate with the Landau–Zener problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Reconstruction of the primordial power spectrum of curvature perturbations using multiple data sets

Detailed knowledge of the primordial power spectrum of curvature perturbations is essential both in order to elucidate the physical mechanism ('inflation') which generated it, and for estimating the cosmological parameters from observations of the cosmic microwave background and large-scale structure. Hence it ought to be extracted from such data in a model-independent manner, however this is difficult because relevant cosmological observables are given by a convolution of the primordial perturbations with some smoothing kernel which depends on both the assumed world model and the matter content of the universe. Moreover the deconvolution problem is ill-conditioned so a regularisation scheme must be employed to control error propagation. We demonstrate that 'Tikhonov regularisation' can robustly reconstruct the primordial spectrum from multiple cosmological data sets, a significant advantage being that both its uncertainty and resolution are then quantified. Using Monte Carlo simulations we investigate several regularisation parameter selection methods and find that generalised cross-validation and Mallow's C{sub p} method give optimal results. We apply our inversion procedure to data from the Wilkinson Microwave Anisotropy Probe, other ground-based small angular scale CMB experiments, and the Sloan Digital Sky Survey. The reconstructed spectrum (assuming the standard ΛCDM cosmology) is not scale-free but has an infrared cutoff at k∼<5 × 10{sup −4} Mpc{sup −1} (due to the anomalously low CMB quadrupole) and several features with ∼ 2σ significance at k/Mpc{sup −1} ∼ 0.0013–0.0025, 0.0362–0.0402 and 0.051–0.056, reflecting the 'WMAP glitches'. To test whether these are indeed real will require more accurate data, such as from the Planck satellite and new ground-based experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Forward and adjoint sensitivity computation of chaotic dynamical systems

This paper describes a forward algorithm and an adjoint algorithm for computing sensitivity derivatives in chaotic dynamical systems, such as the Lorenz attractor. The algorithms compute the derivative of long time averaged “statistical” quantities to infinitesimal perturbations of the system parameters. The algorithms are demonstrated on the Lorenz attractor. We show that sensitivity derivatives of statistical quantities can be accurately estimated using a single, short trajectory (over a time interval of 20) on the Lorenz attractor.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Regarding the use and misuse of retinal protonated Schiff base photochemistry as a test case for time-dependent density-functional theory

The excited-state relaxation of retinal protonated Schiff bases (PSBs) is an important test case for biological applications of time-dependent (TD) density-functional theory (DFT). While well-known shortcomings of approximate TD-DFT might seem discouraging for application to PSB relaxation, progress continues to be made in the development of new functionals and of criteria allowing problematic excitations to be identified within the framework of TD-DFT itself. Furthermore, experimental and theoretical ab initio advances have recently lead to a revised understanding of retinal PSB photochemistry, calling for a reappraisal of the performance of TD-DFT in describing this prototypical photoactive system. Here, we re-investigate the performance of functionals in (TD-)DFT calculations in light of these new benchmark results, which we extend to larger PSB models. We focus on the ability of the functionals to describe primarily the early skeletal relaxation of the chromophore and investigate how far along the out-of-plane pathways these functionals are able to describe the subsequent rotation around formal single and double bonds. Conventional global hybrid and range-separated hybrid functionals are investigated as the presence of Hartree-Fock exchange reduces problems with charge-transfer excitations as determined by the Peach-Benfield-Helgaker-Tozer Λ criterion and by comparison with multi-reference perturbation theory results. While we confirm that most functionals cannot render the complex photobehavior of the retinal PSB, do we also observe that LC-BLYP gives the best description of the initial part of the photoreaction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Absence of Coulomb Blockade in the Anderson Impurity Model at the Symmetric Point

In this study, we investigate the characteristics of the electric current in the so-called symmetric Anderson impurity model. We study the nonequilibrium model using two complementary approximate methods, the perturbative quantum master equation approach to the reduced density matrix and a self-consistent equation of motion approach to the nonequilibrium Green's function. We find that, at a particular symmetry point, an interacting Anderson impurity model recovers the same steady-state current as an equivalent noninteracting model, akin a two-band resonant level model. We show this in the Coulomb blockade regime for both high and low temperatures, where either the approximate master equation approach or the Green's function method provides accurate results for the current. We conclude that the steady-state current in the symmetric Anderson model at this regime does not encode characteristics of a many-body interacting system.

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

The Effects of Different Lattice Codes on Results of Sensitivity and Uncertainty Analysis

According to the UAM ('Uncertainty Analysis in Modeling') benchmark, uncertainties in the LWR system calculations at all stages should be determined and quantified. As the neutronics calculations are prerequisite for the predictions of the reactor system, and the uncertainties introduced by the neutronics calculations would be propagated to the subsequent calculations, hence uncertainty analysis has been firstly focused on the neutronics phase to quantify the uncertainties of the reactor-physics predictions in UAM. For the lattice physics, the objective of uncertainty analysis is focused on uncertainty quantifications of the few-group constants; for the core physics, uncertainties of the core steady-state stand-alone neutronics calculations are focused on. Based on the previous researches, the nuclear-data uncertainty has been treated as one of the most significant source of uncertainty and received the most focus. In the previous works, the domestic code UNICORN has the capability of performing sensitivity analysis and uncertainty analysis using the direct numerical perturbation (DNP) method and statistical sampling (SS) method. In this paper, the capability of the UNICORN code has been improved. The domestic lattice code NECP-CACTI has been added in UNICORN to perform the lattice calculations, with DRAGON5.0 and NECP-CACTI available for lattice calculations. For DRAGON5.0 and NECP-CACTI, all the methods and technologies are shared in UNICORN. Therefore, the effects of different lattice codes on the results of sensitivity and uncertainty analysis have been researched and determined in this paper. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗