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DOE OSTI2022

Fully self-consistent finite-temperature $GW$ in Gaussian Bloch orbitals for solids

In this work, we present algorithmic and implementation details for the fully self-consistent finite-temperature $GW$ method in Gaussian Bloch orbitals for solids. Our implementation is based on the finite-temperature Green's function formalism in which all equations are solved on the imaginary axis, without resorting to analytical continuation during the self-consistency. No quasiparticle approximation is employed and all matrix elements of the self-energy are explicitly evaluated. The method is tested by evaluating the band gaps of selected semiconductors and insulators. We show agreement with other, differently formulated, finite-temperature sc ⁢$GW$ implementations when finite-size corrections and basis-set errors are taken into account. By migrating computationally intensive calculations to graphics processing units, we obtain scalable results on large supercomputers with nearly optimal performance. Our work demonstrates the applicability of Gaussian orbital based sc⁢ $GW$ for ab initio correlated material simulations and provides a sound starting point for embedding methods built on top of $GW$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Zero-pairing and zero-temperature limits of finite-temperature Hartree-Fock-Bogoliubov theory

Recently, variational Hartree-Fock-Bogoliubov (HFB) mean-field equations were shown to possess a mathematically well-defined zero-pairing limit, independently of the closed- or open-shell character of the system under consideration. This limit is non-trivial for open-shell systems such that HFB theory does {\it not} reduce to the Hartree-Fock (HF) formalism in all cases. The present work extends this analysis to finite-temperature HFB (FTHFB) theory by investigating the behavior of this more general formalism in the combined zero-temperature and zero-pairing limits. The zero-pairing and zero-temperature limits of the FTHFB statistical density operator constrained to carry an arbitrary (integer) number of particles A on average is worked out analytically and realized numerically using a two-nucleon interaction. While the FTHFB density operator reduces to the projector corresponding to a pure HF Slater determinant for closed-shell nuclei, the FTHFB formalism does not reduce to the HF theory in all cases in the zero-temperature and zero-pairing limits, i.e. for open-shell nuclei. However, the fact that a nucleus can be of open-shell character in these joint limits is necessarily the result of some symmetry restrictions. Whenever it is the case, the non-trivial description obtained for open-shell systems is shown to depend on the order with which both limits are taken, i.e. the two limits do not commute for these systems. When the zero-temperature limit is performed first, the FTHFB density operator is demoted to a projector corresponding to a pure state made out of a linear combination of a finite number of Slater determinants with different (even) numbers of particles. When the zero-pairing limit is performed first, the FTHFB density operator remains a statistical mixture of a finite number of Slater determinants with both even and odd particle numbers. While the entropy (pairing density) is zero in the first (second) case, it does not vanish in the second (first) case in spite of the temperature (pairing) tending towards zero. The difference between both limits can have striking consequences for the (thermal) expectation values of observables. For instance, the particle-number variance does not vanish in either case and has limiting values that differ by a factor of two in both cases. In conclusion, while in the textbook situation associated with closed-shell nuclei Hartree-Fock-Bogoliubov (finite-temperature Hartree-Fock) theory reduces to Hartree-Fock theory in the zero-pairing (zero-temperature) limit, the present analysis demonstrates that a non trivial and unexpected limit is obtained for this formalism in open-shell systems. This result sheds a new light on certain aspects of this otherwise very well-studied many-body formalism.

20 ≤ A ≤ 38↗

DOE OSTI2024

Global properties of nuclei at finite-temperature within the covariant energy density functional theory

In stellar environments nuclei appear at finite temperatures, becoming extremely hot in core-collapse supernovae and neutron-star mergers. However, due to theoretical and computational complexity, most model calculations of nuclear properties are performed at zero temperature, while those existing at finite temperatures are limited only to selected regions of the nuclide chart. In this study we perform the global calculation of nuclear properties for even-even 8 ≤ Z ≤ 104 nuclei at temperatures in range 0 ≤ T ≤ 2 MeV. Calculations are based on the finite-temperature relativistic Hartree-Bogoliubov model supplemented by the Bonche-Levit-Vautherin vapor subtraction procedure. We find that near the neutron-drip line the continuum states have significant contribution already at moderate temperature T ≈ 1 MeV, thus emphasizing the necessity of the vapor subtraction procedure. Results include neutron emission lifetimes, quadrupole deformations, neutron-skin thickness, proton and neutron pairing gaps, entropy and excitation energy. Up to the temperature T ≈ 1 MeV, the nuclear landscape is influenced only moderately by the finite-temperature effects, mainly by reducing the pairing correlations. Here, as the temperature increases further, the effects on nuclear structures become pronounced, reducing both the deformations and the shell effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Distributed Finite-Time Termination for Consensus Algorithm in Switching Topologies

Here, in this article, we present a finite-time stopping criterion for consensus algorithms in networks with dynamic communication topology. Prior state of the art has established convergence to the consensus value; however, the asymptotic convergence of these algorithms poses a challenge in practical settings where the response from agents is required in finite time. To this end, we propose a maximum-minimum protocol that propagates the global maximum and minimum values of agent states (while running the consensus algorithm) in the network. This article focuses on establishing that the global maximum and minimum values are strictly monotonic even for a dynamic topology, and they can be used to distributively ascertain the closeness to convergence in finite time. We rigorously show that each node can have access to the global maximum and minimum by running the proposed maximum-minimum protocol to realize a finite-time stopping criterion for the otherwise asymptotic consensus algorithm. The practical utility of the algorithm is illustrated through experiments where each agent is instantiated by a NodeJS socket.io server.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2012

Conductance of finite systems and scaling in localization theory

The conductance of finite systems plays a central role in the scaling theory of localization (Abrahams et al., Phys. Rev. Lett. 42, 673 (1979)). Usually it is defined by the Landauer-type formulas, which remain open the following questions: (a) exclusion of the contact resistance in the many-channel case; (b) correspondence of the Landauer conductance with internal properties of the system; (c) relation with the diffusion coefficient D({omega}, q) of an infinite system. The answers to these questions are obtained below in the framework of two approaches: (1) self-consistent theory of localization by Vollhardt and Woelfle, and (2) quantum mechanical analysis based on the shell model. Both approaches lead to the same definition for the conductance of a finite system, closely related to the Thouless definition. In the framework of the self-consistent theory, the relations of finite-size scaling are derived and the Gell-Mann-Low functions {beta}(g) for space dimensions d = 1, 2, 3 are calculated. In contrast to the previous attempt by Vollhardt and Woelfle (1982), the metallic and localized phase are considered from the same standpoint, and the conductance of a finite system has no singularity at the critical point. In the 2D case, the expansion of {beta}(g) in 1/g coincides with results of the {sigma}-model approach on the two-loop level and depends on the renormalization scheme in higher loops; the use of dimensional regularization for transition to dimension d = 2 + {epsilon} looks incompatible with the physical essence of the problem. The results are compared with numerical and physical experiments. A situation in higher dimensions and the conditions for observation of the localization law {sigma}({omega}) {proportional_to} -i{omega} for conductivity are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

A Least-Squares-Based Weak Galerkin Finite Element Method for Second Order Elliptic Equations

Here, in this article, we introduce a least-squares-based weak Galerkin finite element method for the second order elliptic equation. This new method is shown to provide very accurate numerical approximations for both the primal and the flux variables. In contrast to other existing least-squares finite element methods, this new method allows us to use discontinuous approximating functions on finite element partitions consisting of arbitrary polygon/polyhedron shapes. We also develop a Schur complement algorithm for the resulting discretization problem by eliminating all the unknowns that represent the solution information in the interior of each element. Optimal order error estimates for both the primal and the flux variables are established. An extensive set of numerical experiments are conducted to demonstrate the robustness, reliability, flexibility, and accuracy of the least-squares-based weak Galerkin finite element method. Finally, the numerical examples cover a wide range of applied problems, including singularly perturbed reaction-diffusion equations and the flow of fluid in porous media with strong anisotropy and heterogeneity.

nite element methods↗

DOE OSTI2019

Camellia: A Rapid Development Framework for Finite Element Solvers

We report the discontinuous Petrov–Galerkin (DPG) methodology of Demkowicz and Gopalakrishnan guarantees the optimality of the finite element solution in a user-controllable energy norm, and provides several features supporting adaptive schemes. The approach provides stability automatically; there is no need for carefully derived numerical fluxes (as in DG schemes) or for mesh-dependent stabilization terms (as in stabilized methods). In this paper, we focus on features of Camellia that facilitate implementation of new DPG formulations; chief among these is a rich set of features in support of symbolic manipulation, which allow, e.g., bilinear formulations in the code to appear much as they would on paper. Many of these features are general in the sense that they can also be used in the implementation of other finite element formulations. In fact, because DPG’s requirements are essentially a superset of those of other finite element methods, Camellia provides built-in support for most common methods. We believe, however, that the combination of an essentially “hands-free” finite element methodology as found in DPG with the rapid development features of Camellia are particularly winsome, so we focus on use cases in this class. In addition to the symbolic manipulation features mentioned above, Camellia offers support for one-irregular adaptive meshes in 1D, 2D, 3D, and space-time. It provides a geometric multigrid preconditioner particularly suited for DPG problems, and supports distributed parallel execution using MPI. For its load balancing and distributed data structures, Camellia relies on packages from the Trilinos project, which simplifies interfacing with other computational science packages. Camellia also allows loading of standard mesh formats through an interface with the MOAB package. Camellia includes support for static condensation to eliminate element-interior degrees of freedom locally, usually resulting in substantial reduction of the cost of the global problem. Finally, we include a discussion of the variational formulations built into Camellia, with references to those formulations in the literature, as well as an MPI performance study.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Validation Assessment of a Glass-to-Metal Seal Finite-Element Model

Sealing glasses are ubiquitous in high pressure and temperature engineering applications, such as hermetic feed-through electrical connectors. A common connector technology are glass-to-metal seals where a metal shell compresses a sealing glass to create a hermetic seal. Though finite-element analysis has been used to understand and design glass-to-metal seals for many years, there has been little validation of these models. An indentation technique was employed to measure the residual stress on the surface of a simple glass-to-metal seal. Recently developed rate- dependent material models of both Schott 8061 and 304L VAR stainless steel have been applied to a finite-element model of the simple glass-to-metal seal. Model predictions of residual stress based on the evolution of material models are shown. These model predictions are compared to measured data. Validity of the finite- element predictions is discussed. It will be shown that the finite-element model of the glass-to-metal seal accurately predicts the mean residual stress in the glass near the glass-to-metal interface and is valid for this quantity of interest.

42 ENGINEERING↗

NASA NTRS1972

Finite element solution for energy conservation using a highly stable explicit integration algorithm

Theoretical derivation of a finite element solution algorithm for the transient energy conservation equation in multidimensional, stationary multi-media continua with irregular solution domain closure is considered. The complete finite element matrix forms for arbitrarily irregular discretizations are established, using natural coordinate function representations. The algorithm is embodied into a user-oriented computer program (COMOC) which obtains transient temperature distributions at the node points of the finite element discretization using a highly stable explicit integration procedure with automatic error control features. The finite element algorithm is shown to posses convergence with discretization for a transient sample problem. The condensed form for the specific heat element matrix is shown to be preferable to the consistent form. Computed results for diverse problems illustrate the versatility of COMOC, and easily prepared output subroutines are shown to allow quick engineering assessment of solution behavior.

Baker, A. J.↗

NASA NTRS1973

Investigation of the Statistics of Pure Tone Sound Power Injection from Low Frequency, Finite Sized Sources in a Reverberant Room

The effect of finite source size on the power statistics in a reverberant room for pure tone excitation was investigated. Theoretical results indicate that the standard deviation of low frequency, pure tone finite sources is always less than that predicted by point source theory and considerably less when the source dimension approaches one-half an acoustic wavelength or greater. A supporting experimental study was conducted utilizing an eight inch loudspeaker and a 30 inch loudspeaker at eleven source positions. The resulting standard deviation of sound power output of the smaller speaker is in excellent agreement with both the derived finite source theory and existing point source theory, if the theoretical data is adjusted to account for experimental incomplete spatial averaging. However, the standard deviation of sound power output of the larger speaker is measurably lower than point source theory indicates, but is in good agreement with the finite source theory.

Smith, Wayne Farrior↗

NASA NTRS1973

Mixed finite-difference scheme for analysis of simply supported thick plates.

A mixed finite-difference scheme is presented for the stress and free vibration analysis of simply supported nonhomogeneous and layered orthotropic thick plates. The analytical formulation is based on the linear, three-dimensional theory of orthotropic elasticity and a Fourier approach is used to reduce the governing equations to six first-order ordinary differential equations in the thickness coordinate. The governing equations possess a symmetric coefficient matrix and are free of derivatives of the elastic characteristics of the plate. In the finite difference discretization two interlacing grids are used for the different fundamental unknowns in such a way as to reduce both the local discretization error and the bandwidth of the resulting finite-difference field equations. Numerical studies are presented for the effects of reducing the interior and boundary discretization errors and of mesh refinement on the accuracy and convergence of solutions. It is shown that the proposed scheme, in addition to a number of other advantages, leads to highly accurate results, even when a small number of finite difference intervals is used.

Noor, A. K.↗

NASA NTRS1974

Finite element formulations for problems of large elastic-plastic deformation

An Eulerian finite element formulation is presented for problems of large elastic-plastic flow. The method is based on Hill's variational principle for incremental deformations, and is suited to isotropically hardening Prandtl-Reuss materials. The formulation is given in a manner which allows any conventional finite element program, for "small strain" elasticplastic analysis, to be simply and rigorously adapted to problems involving arbitrary amounts of deformation and arbitrary levels of stress in comparison to plastic deformation moduli. The method is applied to a necking bifurcation analysis of a bar in plane-strain tension. A unified general formulation of finite element equations, both Lagrangian and Eulerian, for large deformations, with arbitrary choice of the conjugate stress and strain measures, and a discussion is given of other proposed formulations for elastic-plastic finite element analysis at large strain.

Mcmeeking, R. M.↗

NASA NTRS1974

Finite elasto-plastic deformation. I - Theory and numerical examples

It is demonstrated that the problem of elasto-plastic finite deformation is governed by a quasi-linear model irrespective of deformation magnitude. This feature follows from the adoption of a rate viewpoint toward finite deformation analysis in an Eulerian reference frame. Objectivity of the formulation is preserved by introduction of a frame-invariant stress rate. Equations for piece-wise linear incremental finite element analysis are developed by application of the Galerkin method to the instantaneously linear governing differential equations of the quasi-linear model. Numerical solution capability has been established for problems of plane strain and plane stress. The accuracy of the numerical analysis is demonstrated by consideration of a number of problems of homogeneous finite deformation admitting comparative analytic solution. It is shown that accurate, objective numerical solutions can be obtained for problems involving dimensional changes of an order of magnitude and rotations of a full radian.

Osias, J. R.↗

NASA NTRS1975

Studies of finite element analysis of composite material structures

Research in the area of finite element analysis is summarized. Topics discussed include finite element analysis of a picture frame shear test, BANSAP (a bandwidth reduction program for SAP IV), FEMESH (a finite element mesh generation program based on isoparametric zones), and finite element analysis of a composite bolted joint specimens.

Douglas, D. O.↗

NASA NTRS1975

Finite-element formulations for problems of large elastic-plastic deformation

An Eulerian finite element formulation is presented for problems of large elastic-plastic flow. The method is based on Hill's variational principle for incremental deformations, and is ideally suited to isotropically hardening Prandtl-Reuss materials. Further, the formulation is given in a manner which allows any conventional finite element program, for 'small strain' elastic-plastic analysis, to be simply and rigorously adapted to problems involving arbitrary amounts of deformation and arbitrary levels of stress in comparison to plastic deformation moduli. The method is applied to a necking bifurcation analysis of a bar in plane-strain tension. The paper closes with a unified general formulation of finite element equations, both Lagrangian and Eulerian, for large deformations, with arbitrary choice of the conjugate stress and strain measures. Further, a discussion is given of other proposed formulations for elastic-plastic finite element analysis at large strain, and the inadequacies of some of these are commented upon.

Mcmeeking, R. M.↗

NASA NTRS1975

Finite element computation of a viscous compressible free shear flow governed by the time dependent Navier-Stokes equations

A finite element algorithm for solution of fluid flow problems characterized by the two-dimensional compressible Navier-Stokes equations was developed. The program is intended for viscous compressible high speed flow; hence, primitive variables are utilized. The physical solution was approximated by trial functions which at a fixed time are piecewise cubic on triangular elements. The Galerkin technique was employed to determine the finite-element model equations. A leapfrog time integration is used for marching asymptotically from initial to steady state, with iterated integrals evaluated by numerical quadratures. The nonsymmetric linear systems of equations governing time transition from step-to-step are solved using a rather economical block iterative triangular decomposition scheme. The concept was applied to the numerical computation of a free shear flow. Numerical results of the finite-element method are in excellent agreement with those obtained from a finite difference solution of the same problem.

Cooke, C. H.↗

NASA NTRS1978

A finite element solution of transonic flow

The use of finite elements is explored in a field in which its use has previously not been deemed very feasible, that of transonic flow. The specific problem chosen is that of steady small-disturbance transonic flow. The nonlinear equations are formulated with an artificial viscosity term added to yield the proper domain of dependence and directional bias in supersonic regions and across imbedded shock waves. Justification is given for the problem and means of solution chosen, and the potential advantages of the finite element procedure over standard finite difference procedures are discussed. Several possible improvements on the method as presently derived are stated. Computational mesh requirements and certain mesh variations are described. Some results equivalent to finite difference calculations are given as a sample solution.

Tatum, K. E.↗

NASA NTRS1978

Finite element analysis in a minicomputer/mainframe environment

Design considerations were evaluated for general purpose finite element systems to maximize performance when installed on distributed computer hardware/software systems. It is shown how the features of current minicomputers complement those of a modular implementation of the finite element method for increasing the control, speed, and visibility (interactive graphics) in solving structural problems at reduced cost. The approach used is to implement a finite element system in a distributed computer environment to solve structural problems and to explore alternatives in distributing finite element computations.

Storaasli, O. O.↗