Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Computer algebra system”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

MAGMA: Enabling exascale performance with accelerated BLAS and LAPACK for diverse GPU architectures

MAGMA (Matrix Algebra for GPU and Multicore Architectures) is a pivotal open-source library in the landscape of GPU-enabled dense and sparse linear algebra computations. With a repertoire of approximately 750 numerical routines across four precisions, MAGMA is deeply ingrained in the DOE software stack, playing a crucial role in high-performance computing. Notable projects such as ExaConstit, HiOP, MARBL, and STRUMPACK, among others, directly harness the capabilities of MAGMA. In addition, the MAGMA development team has been acknowledged multiple times for contributing to the vendors’ numerical software stacks. Looking back over the time of the Exascale Computing Project (ECP), we highlight how MAGMA has adapted to recent changes in modern HPC systems, especially the growing gap between CPU and GPU compute capabilities, as well as the introduction of low precision arithmetic in modern GPUs. We also describe MAGMA’s direct impact on several ECP projects. Maintaining portable performance across NVIDIA and AMD GPUs, and with current efforts toward supporting Intel GPUs, MAGMA ensures its adaptability and relevance in the ever-evolving landscape of GPU architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Low-order preconditioning of the Stokes equations

A well-known strategy for building effective preconditioners for higher-order discretizations of some PDEs, such as Poisson's equation, is to leverage effective preconditioners for their low-order analogs. In this work, we show that high-quality preconditioners can also be derived for the Taylor–Hood discretization of the Stokes equations in much the same manner. In particular, we investigate the use of geometric multigrid based on the Q 1 iso Q 2 /Q 1 discretization of the Stokes operator as a preconditioner for the Q 2 /Q 1 discretization of the Stokes system. We utilize local Fourier analysis to optimize the damping parameters for Vanka and Braess–Sarazin relaxation schemes and to achieve robust convergence. Furthermore, these results are then verified and compared against the measured multigrid performance. While geometric multigrid can be applied directly to the Q 2 /Q 1 system, our ultimate motivation is to apply algebraic multigrid within solvers for Q 2 /Q 1 systems via the Q 1 iso Q 2 /Q 1 discretization, which will be considered in a companion paper.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

An index for two-dimensional SPT states

We define an index for 2D G-invariant invertible states of bosonic lattice systems in the thermodynamic limit for a finite symmetry group G with a unitary action. Furthermore, we show that this index is an invariant of the symmetry protected phase.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Recursive Factorization of the Inverse Overlap Matrix in Linear Scaling Quantum Molecular Dynamics Simulations

We present a reduced complexity algorithm to compute the inverse overlap factors required to solve the generalized eigenvalue problem in a quantum-based molecular dynamics (MD) simulation. Our method is based on the recursive iterative re nement of an initial guess Z of the inverse overlap matrix S. The initial guess of Z is obtained beforehand either by using an approximate divide and conquer technique or dynamically, propagated within an extended Lagrangian dynamics from previous MD time steps. With this formulation, we achieve long-term stability and energy conservation even under incomplete approximate iterative re nement of Z. Linear scaling performance is obtained using numerically thresholded sparse matrix algebra based on the ELLPACK-R sparse matrix data format, which also enables e cient shared memory parallelization. As we show in this article using selfconsistent density functional based tight-binding MD, our approach is faster than conventional methods based on the direct diagonalization of the overlap matrix S for systems as small as a few hundred atoms, substantially accelerating quantum-based simulations even for molecular structures of intermediate size. For a 4,158 atom water-solvated polyalanine system we nd an average speedup factor of 122 for the computation of Z in each MD step.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Fast and Robust Linear Solvers based on Hierarchical Matrices (LDRD Final Report)

This report is the final report for the LDRD project "Fast and Robust Linear Solvers using Hierarchical Matrices". The project was a success. We developed two novel algorithms for solving sparse linear systems. We demonstrated their effectiveness on ill-conditioned linear systems from ice sheet simulations. We showed that in many cases, we can obtain near-linear scaling. We believe this approach has strong potential for difficult linear systems and should be considered for other Sandia and DOE applications. We also report on some related research activities in dense solvers and randomized linear algebra.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

The basic matrix library (BML) for quantum chemistry

The basic matrix library package (BML) provides a common application programming interface (API) for linear algebra and matrix functions in C and Fortran for quantum chemistry codes. The BML API is matrix format independent. Currently the dense, compressed sparse row, and ELLPACK-R sparse matrix data types are available, each with different implementations. We show how the second-order spectral projection (SP2) algorithm used to compute the electronic structure of a molecular system represented with a tight-binding Hamiltonian can be successfully implemented with the aid of this library.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

A computational method for solving stochastic Itô–Volterra integral equations based on stochastic operational matrix for generalized hat basis functions

In this paper, a new computational method based on the generalized hat basis functions is proposed for solving stochastic Itô–Volterra integral equations. In this way, a new stochastic operational matrix for generalized hat functions on the finite interval [0,T] is obtained. By using these basis functions and their stochastic operational matrix, such problems can be transformed into linear lower triangular systems of algebraic equations which can be directly solved by forward substitution. Also, the rate of convergence of the proposed method is considered and it has been shown that it is O(1/(n{sup 2}) ). Further, in order to show the accuracy and reliability of the proposed method, the new approach is compared with the block pulse functions method by some examples. The obtained results reveal that the proposed method is more accurate and efficient in comparison with the block pule functions method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Monomer-dimer problem on random planar honeycomb lattice

We consider the monomer-dimer (MD) problem on a random planar honeycomb lattice model, namely, the random multiple chain. This is a lattice system with non-periodic boundary condition, whose generating process is inspired by the growth of single walled zigzag carbon nanotubes. By applying algebraic and combinatorial techniques we establish a calculating expression of the MD partition function for bipartite graphs, which corresponds to the permanent of a matrix. Further, by using the transfer matrix argument we show that the computing problem of the permanent of high order matrix can be converted into some lower order matrices for this family of lattices, based on which we derive an explicit recurrence formula for evaluating the MD partition function of multiple chains and random multiple chains. Finally, we analyze the expectation of the number of monomer-dimer arrangements on a random multiple chain and the asymptotic behavior of the annealed MD entropy when the multiple chain becomes infinite in width and length, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Extended Lagrangian Born–Oppenheimer molecular dynamics using a Krylov subspace approximation

It is shown how the electronic equations of motion in extended Lagrangian Born–Oppenheimer molecular dynamics simulations can be integrated using low-rank approximations of the inverse Jacobian kernel. This kernel determines the metric tensor in the harmonic oscillator extension of the Lagrangian that drives the evolution of the electronic degrees of freedom. The proposed kernel approximation is derived from a pseudoinverse of a low-rank estimate of the Jacobian, which is expressed in terms of a generalized set of directional derivatives with directions that are given from a Krylov subspace approximation. The approach allows a tunable and adaptive approximation that can take advantage of efficient preconditioning techniques. The proposed kernel approximation for the integration of the electronic equations of motion makes it possible to apply extended Lagrangian first-principles molecular dynamics simulations to a broader range of problems, including reactive chemical systems with numerically sensitive and unsteady charge solutions. This can be achieved without requiring exact full calculations of the inverse Jacobian kernel in each time step or relying on iterative non-linear self-consistent field optimization of the electronic ground state prior to the force evaluations as in regular direct Born–Oppenheimer molecular dynamics. We note the low-rank approximation of the Jacobian is directly related to Broyden’s class of quasi-Newton algorithms and Jacobian-free Newton–Krylov methods and provides a complementary formulation for the solution of nonlinear systems of equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Variational approach to relative entropies with an application to QFT

Abstract We define a new divergence of von Neumann algebras using a variational expression similar in nature to Kosaki’s formula for Umegaki’s relative entropy. Our divergence satisfies several of the usual desirable properties, upper bounds the sandwiched Renyi entropy and reduces to the fidelity in a limit. As an illustration, we use the formula in quantum field theory to compute our divergence between the vacuum in a bipartite system and an “orbifolded”—in the sense of a conditional expectation—system in terms of the Jones index. We take the opportunity to point out an entropic certainty relation associated with an inclusion of von Neumann factors related to the relative entropy. This certainty relation has an equivalent formulation in terms of error correcting codes.

Hollands, Stefan↗
DOE OSTI2026

SCF Framework, HF Stability, and RPA Correlation for Jordan–Wigner-Transformed Spin Hamiltonians on Arbitrary Coupling Topologies

Mapping spins to fermions via the Jordan–Wigner (JW) transformation can render mean-field (Hartree–Fock, HF) descriptions effective for strongly correlated spin systems. As established in recent work, the application of such approaches is not limited by the nonlocal structure of JW strings or by site ordering because string operators can be absorbed into Thouless rotations of a Slater determinant, and the variational optimization of a unitary Lie-algebraic similarity transformation removes any ordering dependence. Leveraging these ideas, we develop a self-consistent field (SCF) scheme that expresses the mean-field energy as a functional of the single-particle density matrix, providing an alternative to gradient-based optimization of Thouless parameters. We derive the analytical orbital Hessian to diagnose HF stability and compute the ground-state correlation energy through the random-phase approximation (RPA). Benchmark results for the XXZ and J 1 –J 2 model on one- and two-dimensional lattices demonstrate that RPA significantly improves mean-field accuracy.

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

On squares of representations of compact Lie algebras

We study how tensor products of representations decompose when restricted from a compact Lie algebra to one of its subalgebras. In particular, we are interested in tensor squares which are tensor products of a representation with itself. We show in a classification-free manner that the sum of multiplicities and the sum of squares of multiplicities in the corresponding decomposition of a tensor square into irreducible representations has to strictly grow when restricted from a compact semisimple Lie algebra to a proper subalgebra. For this purpose, relevant details on tensor products of representations are compiled from the literature. Since the sum of squares of multiplicities is equal to the dimension of the commutant of the tensor-square representation, it can be determined by linear-algebra computations in a scenario where an a priori unknown Lie algebra is given by a set of generators which might not be a linear basis. Hence, our results offer a test to decide if a subalgebra of a compact semisimple Lie algebra is a proper one without calculating the relevant Lie closures, which can be naturally applied in the field of controlled quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Enhancing Lattice Kinetic Schemes for Fluid Dynamics with Lattice-Equivariant Neural Networks

A new class of equivariant neural networks is presented, hereby dubbed lattice-equivariant neural networks (LENNs), designed to satisfy local symmetries of a lattice structure. The approach develops within a recently introduced framework aimed at learning neural network-based surrogate models’ lattice Boltzmann collision operators. Whenever neural networks are employed to model physical systems, respecting symmetries and equivariance properties has been shown to be key for accuracy, numerical stability, and performance. Here, hinging on ideas from group representation theory, trainable layers are defined whose algebraic structure is equivariant with respect to the symmetries of the lattice cell. In this work, the presented method naturally allows for efficient implementations, in terms of both memory usage and computational costs, supporting scalable training/testing for lattices in two spatial dimensions and higher (in which the size of symmetry group grows). The approach is validated and tested considering 2D and 3D flowing dynamics, both in laminar and turbulent regimes. It is compared with group-averaged-based symmetric networks and with plain, nonsymmetric, networks, showing how the presented approach unlocks the (a posteriori) accuracy and training stability of the former models and the train/inference speed of the latter networks. (LENNs are about one order of magnitude faster than group-averaged networks in 3D.) The work in this paper opens toward practical use of machine learning-augmented lattice Boltzmann CFD in real-world simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

On the scalability of the Albany/FELIX first-order Stokes approximation ice sheet solver for large-scale simulations of the Greenland and Antarctic ice sheets

We examine the scalability of the recently developed Albany/FELIX finite-element based code for the first-order Stokes momentum balance equations for ice flow. We focus our analysis on the performance of two possible preconditioners for the iterative solution of the sparse linear systems that arise from the discretization of the governing equations: (1) a preconditioner based on the incomplete LU (ILU) factorization, and (2) a recently-developed algebraic multigrid (AMG) preconditioner, constructed using the idea of semi-coarsening. A strong scalability study on a realistic, high resolution Greenland ice sheet problem reveals that, for a given number of processor cores, the AMG preconditioner results in faster linear solve times but the ILU preconditioner exhibits better scalability. A weak scalability study is performed on a realistic, moderate resolution Antarctic ice sheet problem, a substantial fraction of which contains floating ice shelves, making it fundamentally different from the Greenland ice sheet problem. Here, we show that as the problem size increases, the performance of the ILU preconditioner deteriorates whereas the AMG preconditioner maintains scalability. This is because the linear systems are extremely ill-conditioned in the presence of floating ice shelves, and the ill-conditioning has a greater negative effect on the ILU preconditioner than on the AMG preconditioner.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Operation of Natural Gas Pipeline Networks With Storage Under Transient Flow Conditions

Here, we formulate a nonlinear optimal control problem for intraday operation of a natural gas pipeline network that includes storage reservoirs. The dynamics of compressible gas flow through pipes, compressors, reservoirs, and wells are considered. In particular, a reservoir is modeled as a rigid, hollow container that stores gas under isothermal conditions and uniform density, and a well is modeled as a vertical pipe. For each pipe, flow dynamics are described by a coupled partial differential equation (PDE) system in density and mass flux variables, with momentum dissipation modeled using the Darcy–Wiesbach friction approximation. Compressors are modeled as scaling up the pressure of gas between the inlet and outlet. The governing equations for all network components are spatially discretized and assembled into a nonlinear differential-algebraic equation (DAE) system, which synthesizes above-ground pipeline and subsurface reservoir dynamics into a single reduced-order model. We seek to maximize an objective function that quantifies economic profit and network efficiency subject to the flow equations and inequalities that represent operating limitations. The problem is solved using a primal–dual interior point solver, and the solutions are validated in computational experiments and simulations on several pipeline test networks to demonstrate the effectiveness of the proposed methodology.

03 NATURAL GAS↗
DOE OSTI2024

hypredrive: high-level interface for solving linear systems with hypre

This software introduces a high-level interface designed to simplify solving linear systems using hypre, a renowned library for such computational challenges. It is crafted to be accessible and user-friendly, making the powerful capabilities of hypre available to a broader audience without requiring in-depth technical knowledge. The interface is characterized by its use of YAML for input, a format celebrated for its structured yet straightforward readability. This choice ensures that users can easily configure the software to meet their specific needs. Additionally, the software boasts an intuitive API that encapsulates hypre's functionalities, making it easier for users to interact with the process of solving linear systems. It is particularly beneficial for prototyping, offering a quick and efficient means to test various solver and preconditioner configurations. Furthermore, the software allows for the creation of an offline testing framework in which predefined linear systems are read from files and benchmarked with user-defined solution strategies. This makes it an invaluable tool for developers and researchers exploring and validating their computational models. Overall, the software serves as a bridge, bringing the advanced computational capabilities of hypre closer to users who may need more specialized technical expertise, thereby facilitating innovation and exploration in the field of numerical linear algebra.

Paludetto Magri, Victor↗
DOE OSTI2018

DEGAS: Dynamic Exascale Global Address Space Programming Environments

The Dynamic, Exascale Global Address Space programming environment (DEGAS) project will develop the next generation of programming models and runtime systems to meet the challenges of Exascale computing. The Berkeley part of the project concentrated on communication-optimal code generation to optimize speed and energy efficiency by reducing data movement. Our work developed communication lower bounds, and/or communication avoiding algorithms (that either meet the lower bound, or do much less communication than their conventional counterparts) for a variety of algorithms, including linear algebra, machine learning and genomics. The Berkeley part of the project concentrated on communication-optimal code generation to optimize speed and energy efficiency by reducing data movement. Our work developed communication lower bounds, and/or communication avoiding algorithms (that either meet the lower bound, or do much less communication than their conventional counterparts) for a variety of algorithms, including linear algebra, machine learning and genomics.

97 MATHEMATICS AND COMPUTING↗