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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: Method and application to N{sub 4}

Fitting potential energy surfaces to analytic forms is an important first step for efficient molecular dynamics simulations. Here, we present an improved version of the local interpolating moving least squares method (L-IMLS) for such fitting. Our method has three key improvements. First, pairwise interactions are modeled separately from many-body interactions. Second, permutational invariance is incorporated in the basis functions, using permutationally invariant polynomials in Morse variables, and in the weight functions. Third, computational cost is reduced by statistical localization, in which we statistically correlate the cutoff radius with data point density. We motivate our discussion in this paper with a review of global and local least-squares-based fitting methods in one dimension. Then, we develop our method in six dimensions, and we note that it allows the analytic evaluation of gradients, a feature that is important for molecular dynamics. The approach, which we call statistically localized, permutationally invariant, local interpolating moving least squares fitting of the many-body potential (SL-PI-L-IMLS-MP, or, more simply, L-IMLS-G2), is used to fit a potential energy surface to an electronic structure dataset for N{sub 4}. We discuss its performance on the dataset and give directions for further research, including applications to trajectory calculations.

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

Approaching the complete basis set limit of CCSD(T) for large systems by the third-order incremental dual-basis set zero-buffer F12 method

The third-order incremental dual-basis set zero-buffer approach was combined with CCSD(T)-F12x (x = a, b) theory to develop a new approach, i.e., the inc3-db-B0-CCSD(T)-F12 method, which can be applied as a black-box procedure to efficiently obtain the near complete basis set (CBS) limit of the CCSD(T) energies also for large systems. We tested this method for several cases of different chemical nature: four complexes taken from the standard benchmark sets S66 and X40, the energy difference between isomers of water hexamer and the rotation barrier of biphenyl. The results show that our method has an error relative to the best estimation of CBS energy of only 0.2 kcal/mol or less. By parallelization, our method can accomplish the CCSD(T)-F12 calculations of about 60 correlated electrons and 800 basis functions in only several days, which by standard implementation are impossible for ordinary hardware. We conclude that the inc3-db-B0-CCSD(T)-F12a/AVTZ method, which is of CCSD(T)/AV5Z quality, is close to the limit of accuracy that one can achieve for large systems currently.

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

Characterization of a random anisotropic conductivity field with Karhunen-Loeve methods

While parametric uncertainty quantification for NDE models has been addressed in recent years, the problem of stochastic field parameters such as spatially distributed electrical conductivity has only been investigated minimally in the last year. In that work, the authors treated the field as a one-dimensional random process and Karhunen-Loeve methods were used to discretize this process to make it amenable to UQ methods such as ANOVA expansions. In the present work, we will treat the field as a two dimensional random process, and the eigenvalues and eigenfunctions of the integral operator will be determined via Galerkin methods. The Karhunen-Loeve methods is extended to two dimensions and implemented to represent this process. Several different choices for basis functions will be discussed, as well as convergence criteria for each. The methods are applied to correlation functions collected over electron backscatter data from highly micro textured Ti-7Al.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Computational efficiency improvement with Wigner rotation technique in studying atoms in intense few-cycle circularly polarized pulses

We show that by introducing Wigner rotation technique into the solution of time-dependent Schrödinger equation in length gauge, computational efficiency can be greatly improved in describing atoms in intense few-cycle circularly polarized laser pulses. The methodology with Wigner rotation technique underlying our openMP parallel computational code for circularly polarized laser pulses is described. Results of test calculations to investigate the scaling property of the computational code with the number of the electronic angular basis function l as well as the strong field phenomena are presented and discussed for the hydrogen atom.

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

A Gaussian graphical model approach to climate networks

Distinguishing between direct and indirect connections is essential when interpreting network structures in terms of dynamical interactions and stability. When constructing networks from climate data the nodes are usually defined on a spatial grid. The edges are usually derived from a bivariate dependency measure, such as Pearson correlation coefficients or mutual information. Thus, the edges indistinguishably represent direct and indirect dependencies. Interpreting climate data fields as realizations of Gaussian Random Fields (GRFs), we have constructed networks according to the Gaussian Graphical Model (GGM) approach. In contrast to the widely used method, the edges of GGM networks are based on partial correlations denoting direct dependencies. Furthermore, GRFs can be represented not only on points in space, but also by expansion coefficients of orthogonal basis functions, such as spherical harmonics. This leads to a modified definition of network nodes and edges in spectral space, which is motivated from an atmospheric dynamics perspective. We construct and analyze networks from climate data in grid point space as well as in spectral space, and derive the edges from both Pearson and partial correlations. Network characteristics, such as mean degree, average shortest path length, and clustering coefficient, reveal that the networks posses an ordered and strongly locally interconnected structure rather than small-world properties. Despite this, the network structures differ strongly depending on the construction method. Straightforward approaches to infer networks from climate data while not regarding any physical processes may contain too strong simplifications to describe the dynamics of the climate system appropriately.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Pressure effect on elastic anisotropy of crystals from ab initio simulations: The case of silicate garnets

A general methodology has been devised and implemented into the solid-state ab initio quantum-mechanical CRYSTAL program for studying the evolution under geophysical pressure of the elastic anisotropy of crystalline materials. This scheme, which fully exploits both translational and point symmetry of the crystal, is developed within the formal frame of one-electron Hamiltonians and atom-centered basis functions. Six silicate garnet end-members, among the most important rock-forming minerals of the Earth's mantle, are considered, whose elastic anisotropy is fully characterized under high hydrostatic compressions, up to 60 GPa. The pressure dependence of azimuthal anisotropy and shear-wave birefringence of seismic wave velocities for these minerals are accurately simulated and compared with available single-crystal measurements.

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

Communication: Separable potential energy surfaces from multiplicative artificial neural networks

We present a potential energy surface fitting scheme based on multiplicative artificial neural networks. It has the sum of products form required for efficient computation of the dynamics of multidimensional quantum systems with the multi configuration time dependent Hartree method. Moreover, it results in analytic potential energy matrix elements when combined with quantum dynamics methods using Gaussian basis functions, eliminating the need for a local harmonic approximation. Scaling behavior with respect to the complexity of the potential as well as the requested accuracy is discussed.

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

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition

We develop a physically-motivated assignment of symmetry adapted perturbation theory for intermolecular interactions (SAPT) into atom-pairwise contributions (the A-SAPT partition). The basic precept of A-SAPT is that the many-body interaction energy components are computed normally under the formalism of SAPT, following which a spatially-localized two-body quasiparticle interaction is extracted from the many-body interaction terms. For electrostatics and induction source terms, the relevant quasiparticles are atoms, which are obtained in this work through the iterative stockholder analysis (ISA) procedure. For the exchange, induction response, and dispersion terms, the relevant quasiparticles are local occupied orbitals, which are obtained in this work through the Pipek-Mezey procedure. The local orbital atomic charges obtained from ISA additionally allow the terms involving local orbitals to be assigned in an atom-pairwise manner. Further summation over the atoms of one or the other monomer allows for a chemically intuitive visualization of the contribution of each atom and interaction component to the overall noncovalent interaction strength. Herein, we present the intuitive development and mathematical form for A-SAPT applied in the SAPT0 approximation (the A-SAPT0 partition). We also provide an efficient series of algorithms for the computation of the A-SAPT0 partition with essentially the same computational cost as the corresponding SAPT0 decomposition. We probe the sensitivity of the A-SAPT0 partition to the ISA grid and convergence parameter, orbital localization metric, and induction coupling treatment, and recommend a set of practical choices which closes the definition of the A-SAPT0 partition. We demonstrate the utility and computational tractability of the A-SAPT0 partition in the context of side-on cation-π interactions and the intercalation of DNA by proflavine. A-SAPT0 clearly shows the key processes in these complicated noncovalent interactions, in systems with up to 220 atoms and 2845 basis functions.

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

Computational evaluation of the flexoelectric effect in dielectric solids

Flexoelectricity is a size-dependent electromechanical mechanism coupling polarization and strain gradient. It exists in a wide variety of materials, and is most noticeable for nanoscale objects, where strain gradients are higher. Simulations are important to understand flexoelectricity because experiments at very small scales are difficult, and analytical solutions are scarce. Here, we computationally evaluate the role of flexoelectricity in the electromechanical response of linear dielectric solids in two-dimensions. We deal with the higher-order coupled partial differential equations using smooth meshfree basis functions in a Galerkin method, which allows us to consider general geometries and boundary conditions. We focus on the most common setups to quantify the flexoelectric response, namely, bending of cantilever beams and compression of truncated pyramids, which are generally interpreted through approximate solutions. While these approximations capture the size-dependent flexoelectric electromechanical coupling, we show that they only provide order-of-magnitude estimates as compared with a solution fully accounting for the multidimensional nature of the problem. We discuss the flexoelectric mechanism behind the enhanced size-dependent elasticity in beam configurations. We show that this mechanism is also responsible for the actuation of beams under purely electrical loading, supporting the idea that a mechanical flexoelectric sensor also behaves as an actuator. The predicted actuation-induced curvature is in a good agreement with experimental results. The truncated pyramid configuration highlights the critical role of geometry and boundary conditions on the effective electromechanical response. Our results suggest that computer simulations can help understanding and quantifying the physical properties of flexoelectric devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Iterative reconstruction using a Monte Carlo based system transfer matrix for dedicated breast positron emission tomography

To maximize sensitivity, it is desirable that ring Positron Emission Tomography (PET) systems dedicated for imaging the breast have a small bore. Unfortunately, due to parallax error this causes substantial degradation in spatial resolution for objects near the periphery of the breast. In this work, a framework for computing and incorporating an accurate system matrix into iterative reconstruction is presented in an effort to reduce spatial resolution degradation towards the periphery of the breast. The GATE Monte Carlo Simulation software was utilized to accurately model the system matrix for a breast PET system. A strategy for increasing the count statistics in the system matrix computation and for reducing the system element storage space was used by calculating only a subset of matrix elements and then estimating the rest of the elements by using the geometric symmetry of the cylindrical scanner. To implement this strategy, polar voxel basis functions were used to represent the object, resulting in a block-circulant system matrix. Simulation studies using a breast PET scanner model with ring geometry demonstrated improved contrast at 45% reduced noise level and 1.5 to 3 times resolution performance improvement when compared to MLEM reconstruction using a simple line-integral model. The GATE based system matrix reconstruction technique promises to improve resolution and noise performance and reduce image distortion at FOV periphery compared to line-integral based system matrix reconstruction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Extended space expectation values of position related operators for hydrogen-like quantum system evolutions

The expectation value definitions over an extended space from the considered Hilbert space of the system under consideration is given in another paper of the second author in this symposium. There, in that paper, the conceptuality rather than specification is emphasized on. This work uses that conceptuality to investigate the time evolutions of the position related operators' expectation values not in its standard meaning but rather in a new version of the definition over not the original Hilbert space but in the space obtained by extensions via introducing the images of the given initial wave packet under the positive integer powers of the system Hamiltonian. These images may not be residing in the same space of the initial wave packet when certain singularities appear in the structure of the system Hamiltonian. This may break down the existence of the integrals in the definitions of the expectation values. The cure is the use of basis functions in the abovementioned extended space and the sandwiching of the target operator whose expectation value is under questioning by an appropriately chosen operator guaranteeing the existence of the relevant integrals. Work specifically focuses on the hydrogen-like quantum systems whose Hamiltonians contain a polar singularity at the origin.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Stable finite element method of eight-band k·p model without spurious solutions and numerical study of interfaces in heterostructures

A Lagrange-Hermite finite element method for the eight-band k·p model is developed. We demonstrate that besides the incompletion of k·p basis functions, the ill representation of first-order derivatives can also bend the conduction band structure down and lead to the highly oscillatory solutions. Our method simultaneously solves these two problems and achieves robust stability and high accuracy in real-space numerical calculation. The more physical asymmetric operator ordering is employed and the connection problem in abrupt interface is resolved by using an approximately abrupt interface. The situation of smooth interface used to explain the discrepancies between experiment and simulation of abrupt interface is also calculated by our method, and the result suggests that the influence of the interface smoothing should be considered in the short period superlattices or quantum structures of the narrow well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Approximating high-dimensional dynamics by barycentric coordinates with linear programming

The increasing development of novel methods and techniques facilitates the measurement of high-dimensional time series but challenges our ability for accurate modeling and predictions. The use of a general mathematical model requires the inclusion of many parameters, which are difficult to be fitted for relatively short high-dimensional time series observed. Here, we propose a novel method to accurately model a high-dimensional time series. Our method extends the barycentric coordinates to high-dimensional phase space by employing linear programming, and allowing the approximation errors explicitly. The extension helps to produce free-running time-series predictions that preserve typical topological, dynamical, and/or geometric characteristics of the underlying attractors more accurately than the radial basis function model that is widely used. The method can be broadly applied, from helping to improve weather forecasting, to creating electronic instruments that sound more natural, and to comprehensively understanding complex biological data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A singular finite element technique for calculating continuum damping of Alfvén eigenmodes

Damping due to continuum resonances can be calculated using dissipation-less ideal magnetohydrodynamics provided that the poles due to these resonances are properly treated. We describe a singular finite element technique for calculating the continuum damping of Alfvén waves. A Frobenius expansion is used to determine appropriate finite element basis functions on an inner region surrounding a pole due to the continuum resonance. The location of the pole due to the continuum resonance and mode frequency is calculated iteratively using a Galerkin method. This method is used to find the complex frequency and mode structure of a toroidicity-induced Alfvén eigenmode in a large aspect ratio circular tokamak and is shown to agree closely with a complex contour technique.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Improving the efficiency of hierarchical equations of motion approach and application to coherent dynamics in Aharonov–Bohm interferometers

Several recent advancements for the hierarchical equations of motion (HEOM) approach are reported. First, we propose an a priori estimate for the optimal number of basis functions for the reservoir memory decomposition. Second, we make use of the sparsity of auxiliary density operators (ADOs) and propose two ansatzs to screen out all the intrinsic zero ADO elements. Third, we propose a new truncation scheme by utilizing the time derivatives of higher-tier ADOs. These novel techniques greatly reduce the memory cost of the HEOM approach, and thus enhance its efficiency and applicability. The improved HEOM approach is applied to simulate the coherent dynamics of Aharonov–Bohm double quantum dot interferometers. Quantitatively accurate dynamics is obtained for both noninteracting and interacting quantum dots. The crucial role of the quantum phase for the magnitude of quantum coherence and quantum entanglement is revealed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Stochastic inverse problems: Models and metrics

In past work, we introduced model-based inverse methods, and applied them to problems in which the anomaly could be reasonably modeled by simple canonical shapes, such as rectangular solids. In these cases the parameters to be inverted would be length, width and height, as well as the occasional probe lift-off or rotation. We are now developing a formulation that allows more flexibility in modeling complex flaws. The idea consists of expanding the flaw in a sequence of basis functions, and then solving for the expansion coefficients of this sequence, which are modeled as independent random variables, uniformly distributed over their range of values. There are a number of applications of such modeling: 1. Connected cracks and multiple half-moons, which we have noted in a POD set. Ideally we would like to distinguish connected cracks from one long shallow crack. 2. Cracks of irregular profile and shape which have appeared in cold work holes during bolt-hole eddy-current inspection. One side of such cracks is much deeper than other. 3. L or C shaped crack profiles at the surface, examples of which have been seen in bolt-hole cracks. By formulating problems in a stochastic sense, we are able to leverage the stochastic global optimization algorithms in NLSE, which is resident in VIC-3D®, to answer questions of global minimization and to compute confidence bounds using the sensitivity coefficient that we get from NLSE. We will also address the issue of surrogate functions which are used during the inversion process, and how they contribute to the quality of the estimation of the bounds.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach

The forces acting on the atoms as well as the stress tensor are crucial ingredients for calculating the structural and dynamical properties of systems in the condensed phase. Here, these derivatives of the total energy are evaluated for the second-order Møller-Plesset perturbation energy (MP2) in the framework of the resolution of identity Gaussian and plane waves method, in a way that is fully consistent with how the total energy is computed. This consistency is non-trivial, given the different ways employed to compute Coulomb, exchange, and canonical four center integrals, and allows, for example, for energy conserving dynamics in various ensembles. Based on this formalism, a massively parallel algorithm has been developed for finite and extended system. The designed parallel algorithm displays, with respect to the system size, cubic, quartic, and quintic requirements, respectively, for the memory, communication, and computation. All these requirements are reduced with an increasing number of processes, and the measured performance shows excellent parallel scalability and efficiency up to thousands of nodes. Additionally, the computationally more demanding quintic scaling steps can be accelerated by employing graphics processing units (GPU’s) showing, for large systems, a gain of almost a factor two compared to the standard central processing unit-only case. In this way, the evaluation of the derivatives of the RI-MP2 energy can be performed within a few minutes for systems containing hundreds of atoms and thousands of basis functions. With good time to solution, the implementation thus opens the possibility to perform molecular dynamics (MD) simulations in various ensembles (microcanonical ensemble and isobaric-isothermal ensemble) at the MP2 level of theory. Geometry optimization, full cell relaxation, and energy conserving MD simulations have been performed for a variety of molecular crystals including NH{sub 3}, CO{sub 2}, formic acid, and benzene.

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

The Renner-Teller effect in HCCCl{sup +}(X{sup ~2}Π) studied by zero-kinetic energy photoelectron spectroscopy and ab initio calculations

The spin-vibronic energy levels of the chloroacetylene cation up to 4000 cm{sup −1} above the ground state have been measured using the one-photon zero-kinetic energy photoelectron spectroscopic method. The spin-vibronic energy levels have also been calculated using a diabatic model, in which the potential energy surfaces are expressed by expansions of internal coordinates, and the Hamiltonian matrix equation is solved using a variational method with harmonic basis functions. The calculated spin-vibronic energy levels are in good agreement with the experimental data. The Renner-Teller (RT) parameters describing the vibronic coupling for the H—C≡C bending mode (ε{sub 4}), Cl—C≡C bending mode (ε{sub 5}), the cross-mode vibronic coupling (ε{sub 45}) of the two bending vibrations, and their vibrational frequencies (ω{sub 4} and ω{sub 5}) have also been determined using an effective Hamiltonian matrix treatment. In comparison with the spin-orbit interaction, the RT effect in the H—C≡C bending (ε{sub 4}) mode is strong, while the RT effect in the Cl—C≡C bending mode is weak. There is a strong cross-mode vibronic coupling of the two bending vibrations, which may be due to a vibronic resonance between the two bending vibrations. The spin-orbit energy splitting of the ground state has been determined for the first time and is found to be 209 ± 2 cm{sup −1}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗