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At least 739 records · Page 41

Static Subspace Approximation for Random Phase Approximation Correlation Energies: Implementation and Performance

Developing theoretical understanding of complex reactions and processes at interfaces requires using methods that go beyond semilocal density functional theory to accurately describe the interactions between solvent, reactants and substrates. Methods based on many-body perturbation theory, such as the random phase approximation (RPA), have previously been limited due to their computational complexity. However, this is now a surmountable barrier due to the advances in computational power available, in particular through modern GPU-based supercomputers. In this work, we describe the implementation of RPA calculations within BerkeleyGW and show its favorable computational performance on large complex systems relevant for catalysis and electrochemistry applications. Our implementation builds off of the static subspace approximation which, by employing a compressed representation of the frequency dependent polarizability, enables the evaluation of the RPA correlation energy with significant acceleration and systematically controllable accuracy. We find that the computational cost of calculating the RPA correlation energy scales only linearly with system size for systems containing up to 50 thousand bands, and is expected to scale quadratically thereafter. We also show excellent strong scaling results across several supercomputers, demonstrating the performance and portability of this implementation.

algorithmic development↗

Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding

The optical spectra of neutral oxygen vacancies (F 0 centers) in the bulk MgO lattice are investigated using density matrix embedding theory. The impurity Hamiltonian is solved with the complete active space self-consistent field and second-order n-electron valence state perturbation theory (NEVPT2-DMET) multireference methods. Here, to estimate defect-localized vertical excitation energies at the nonembedding and thermodynamic limits, a double extrapolation scheme is employed. The extrapolated NEVPT2-DMET vertical excitation energy value of 5.24 eV agrees well with the experimental absorption maxima at 5.03 eV, whereas the excitation energy value of 2.89 eV at the relaxed triplet defect-localized state geometry overestimates the experimental emission at 2.4 eV by only nearly 0.5 eV, indicating the involvement of the triplet–singlet decay pathway.

embedding↗

Long-range quadrupole electron-phonon interaction from first principles

Lattice vibrations in materials induce perturbations on the electron dynamics in the form of long-range (dipole and quadrupole) and short-range (octopole and higher) potentials. The dipole Fröhlich term can be included in current first-principles electron-phonon (e-ph) calculations and is present only in polar materials. The quadrupole e-ph interaction is present in both polar and nonpolar materials, but currently it cannot be computed from first principles. In this work, we show an approach to compute the quadrupole e-ph interaction and include it in ab initio calculations of e-ph matrix elements. The accuracy of the approach is demonstrated by comparing with direct density functional perturbation theory calculations. We apply our method to silicon as a case of a nonpolar semiconductor and tetragonal PbTiO 3 as a case of a polar piezoelectric material. In both materials we find that the quadrupole term strongly impacts the e-ph matrix elements. Analysis of e-ph interactions for different phonon modes reveals that the quadrupole term mainly affects optical modes in silicon and acoustic modes in PbTiO 3 , although the quadrupole term is needed for all modes to achieve quantitative accuracy. The effect of the quadrupole e-ph interaction on electron scattering processes and transport is shown to be important. Our approach enables accurate studies of e-ph interactions in broad classes of nonpolar, polar, and piezoelectric materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The role of international collaboration in the United States geologic disposal research program

Abstract. More than a decade ago, the United States disposal program discontinued all research activities focused on the unsaturated fractured tuff formation at Yucca Mountain as the geologic disposal site for spent fuel and high-level radioactive waste. A new research and development (R&D) program was initiated to provide a sound technical basis for alternative disposal options across clay, crystalline, and salt rocks. The goals of this broad program were (and still are) to (1) increase confidence in the robustness of generic disposal concepts, (2) develop the science and engineering tools needed to support disposal concept implementation, and (3) conduct R&D on the direct disposal of existing dual-purpose (storage and transportation) canisters. Recognizing the benefits of international collaboration toward the common goal of safely and efficiently managing the back end of the nuclear fuel cycle, the program emphasized international cooperation as an effective strategy for sharing information and knowledge. In a multi-laboratory effort coordinated by Lawrence Berkeley National Laboratory, the United States Department of Energy (DOE) program established formal and informal cooperation partnerships with several international initiatives and institutions and developed a number of collaborative R&D activities in important research areas, such as engineered barrier integrity, near-field perturbations, radionuclide transport, performance assessment, and methods for characterization and monitoring of engineered and natural barriers. This presentation gives an overview of these R&D activities, with a specific focus on activities that improve our current understanding of the coupled thermal–hydrological–mechanical–chemical (THMC) processes occurring in engineered and natural barriers. We start with a brief review of selected international collaboration initiatives and then describe a few specific collaboration projects. We focus specifically on such studies that use experimental data sets provided by international research cooperation for joint modeling work to increase confidence in performance-relevant predictions of coupled processes. Overall, the focus on international collaboration has allowed deep engagement of US researchers with the international waste management R&D community in terms of best practices, new scientific advances, state-of-the-art simulation tools, new monitoring and performance confirmation approaches, and lessons learned. The joint R&D with international researchers, worldwide sharing of knowledge and experience, and access to relevant data and experiments from a variety of host rocks have helped our researchers to significantly improve their understanding of the current technical basis for disposal in a range of potential host rock environments. International collaboration also provides ample opportunity for training and educating junior staff that are well suited to move the United States disposal research program forward into the next decades, a promising avenue for developing a next-generation workforce of disposal scientists.

Birkholzer, Jens T.↗

The calculation of efficient high precision orbits by optimum matching of the formulation and numerical integrator

The development of improved computer algorithms is considered for calculating earth satellite orbital trajectories by optimum selection of the analytical method that minimizes the number of perturbative acceleration computations for a given accuracy. A variation of parameter algorithm considering the equation of motion for a satellite proved superior for the geosynchronous orbit.

Velez, C. E.↗

Mars gravity derived from long-period motion of Mariner 9

The spherical harmonic coefficients in the gravity field of Mars are determined using a two stage filtering process. In the first stage, a weighted least squares orbit determination processor is applied to Mariner 9 Doppler tracking data to estimate Kepler elements and rates. In the second stage, the Kepler element rates are used as input to another weighted least squares processor that estimates gravity coefficients using the Lagrange perturbation equations. The novelty in this method is the fitting of element rates rather than the elements themselves. This procedure decouples the results from the effects of internal spacecraft dynamics.

Ferrari, A. J.↗

Transonic flow about lifting wing-body combinations

Calculations for transonic flow about wing-body combinations at angles of attack of the order of the body thickness-to-length ratio are presented. These calculations show that lift can alter the flow drastically at near-sonic speeds in this angle-of-attack range so that the area rule must be modified. This effect of lift is explained from simple physical considerations. The computational procedure is based on slender-wing theory and a two-variable method of relaxation solution. A small perturbation analysis is used to show that this simple procedure is adequate for these transonic wing-body flow fields.

Barnwell, R. W.↗

Lunar satellite techniques applicable to earth satellite geodesy

The techniques considered are related to gravity profiling from Doppler residuals, a solution for a surface mass distribution, and a dynamical approach for the estimation of random forces at each data point. The dynamical approach makes use of a new filtering method which uses sequential estimation theory to determine unknown and somewhat correlated forces which randomly perturb the orbit. It is concluded that lunar data reduction methods would be suitable for applications in connection with the GEOS-C/ATS-F mission.

Sjogren, W. L.↗

Nonlinear Equations of Motion for Cantilever Rotor Blades in Hover with Pitch Link Flexibility, Twist, Precone, Droop, Sweep, Torque Offset, and Blade Root Offset

Nonlinear equations of motion for a cantilever rotor blade are derived for the hovering flight condition. The blade is assumed to have twist, precone, droop, sweep, torque offset and blade root offset, and the elastic axis and the axes of center of mass, tension, and aerodynamic center coincident at the quarter chord. The blade is cantilevered in bending, but has a torsional root spring to simulate pitch link flexibility. Aerodynamic forces acting on the blade are derived from strip theory based on quasi-steady two-dimensional airfoil theory. The equations are hybrid, consisting of one integro-differential equation for root torsion and three integro-partial differential equations for flatwise and chordwise bending and elastic torsion. The equations are specialized for a uniform blade and reduced to nonlinear ordinary differential equations by Galerkin's method. They are linearized for small perturbation motions about the equilibrium operating condition. Modal analysis leads to formulation of a standard eigenvalue problem where the elements of the stability matrix depend on the solution of the equilibrium equations. Two different forms of the root torsion equation are derived that yield virtually identical numerical results. This provides a reasonable check for the accuracy of the equations.

Hodges, D. H.↗