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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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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 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 OSTI2016

Livermore Big Artificial Neural Network Toolkit

LBANN is a toolkit that is designed to train artificial neural networks efficiently on high performance computing architectures. It is optimized to take advantages of key High Performance Computing features to accelerate neural network training. Specifically it is optimized for low-latency, high bandwidth interconnects, node-local NVRAM, node-local GPU accelerators, and high bandwidth parallel file systems. It is built on top of the open source Elemental distributed-memory dense and spars-direct linear algebra and optimization library that is released under the BSD license. The algorithms contained within LBANN are drawn from the academic literature and implemented to work within a distributed-memory framework.

Essen, BrianVan↗

DOE OSTI2017

Tempus v. 1.0

Tempus is a software framework for the time integration of ordinary differential equations (ODEs), partial differential equations (PDEs), and differential-algebraic equations (DAEs). Examples of time-integration methods available are Forward Euler, Backward Euler, Explicit Runge-Kutta and Implicit Runge-Kutta methods. Tempus can be used from small systems of equations (e.g., single ODEs for the time evolution of plasticity models) to large-scale transient simulations requiring exascale computing (e.g., flow fields around reentry vehicles and magneto-hydrodynamics). Tempus will be released as part of Trilinos under a BSD open source license.

Obert, CurtisC.↗

DOE OSTI2014

TAS: 89 0227: TAS Recovery Act - Optimization and Control of Electric Power Systems: ARRA

The name SuperOPF is used to refer several projects, problem formulations and soft-ware tools intended to extend, improve and re-define some of the standard methods of optimizing electric power systems. Our work included applying primal-dual interior point methods to standard AC optimal power flow problems of large size, as well as extensions of this problem to include co-optimization of multiple scenarios. The original SuperOPF problem formulation was based on co-optimizing a base scenario along with multiple post-contingency scenarios, where all AC power flow models and constraints are enforced for each, to find optimal energy contracts, endogenously determined locational reserves and appropriate nodal energy prices for a single period optimal power flow problem with uncertainty. This led to example non-linear programming problems on the order of 1 million constraints and half a million variables. The second generation SuperOPF formulation extends this by adding multiple periods and multiple base scenarios per period. It also incorporates additional variables and constraints to model load following reserves, ramping costs, and storage resources. A third generation of the multi-period SuperOPF, adds both integer variables and a receding horizon framework in which the problem type is more challenging (mixed integer), the size is even larger, and it must be solved more frequently, pushing the limits of currently available algorithms and solvers. The consideration of transient stability constraints in optimal power flow (OPF) problems has become increasingly important in modern power systems. Transient stability constrained OPF (TSCOPF) is a nonlinear optimization problem subject to a set of algebraic and differential equations. Solving a TSCOPF problem can be challenging due to (i) the differential-equation constraints in an optimization problem, (ii) the lack of a true analytical expression for transient stability in OPF. To handle the dynamics in TSCOPF, the set of differential equations can be approximated or converted into equivalent algebraic equations before they are included in an OPF formulation. In Chapter 4, a rigorous evaluation of using a predefined and fixed threshold for rotor angles as a mean to determine transient stability of the system is developed. TSCOPF can be modeled as a large-scale nonlinear programming problem including the constraints of differential-algebraic equations (DAE). Solving a TSCOPF problem can be challenging due to (i) the differential-equation constraints in an optimization problem, (ii) the lack of a true analytical expression for transient stability constraint in OPF. Unfortunately, even the current best TSCOPF solvers still suffer from the curse of dimensionality and unacceptable computational time, especially for large-scale power systems with multiple contingencies. In chapter 5, thse issues will be addressed and a new method to incorporate the transient stability constraints will be presented.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2016

Livermore Big Artificial Neural Network Toolkit

Essen, Brian Van↗

DOE OSTI2013

The Coulomb problem on a 3-sphere and Heun polynomials

The paper studies the quantum mechanical Coulomb problem on a 3-sphere. We present a special parametrization of the ellipto-spheroidal coordinate system suitable for the separation of variables. After quantization we get the explicit form of the spectrum and present an algebraic equation for the eigenvalues of the Runge-Lentz vector. We also present the wave functions expressed via Heun polynomials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Properties of the Graph Modularity Matrix and its Applications

We study the popular modularity matrix and respective functional used in connection with graph clustering and derive some properties useful when performing vertex aggregation of the associated graph. These properties are employed in the derivation of a multilevel parallel pairwise aggregation algorithm. Some illustrative examples which include algebraic multigrid (AMG) coarsening that follows strong direction of anisotropy in finite element problems as well as comparative performance results of the studied algorithm are presented.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

A linearity preserving nodal variation limiting algorithm for continuous Galerkin discretization of ideal MHD equations

A stabilized continuous Galerkin (CG) method for magnetohydrodynamics (MHD) is presented herein. Ideal, compressible inviscid MHD equations are discretized in space on unstructured meshes using piecewise linear or bilinear finite element bases to get a semi-discrete scheme. Stabilization is then introduced to the semi-discrete method in a strategy that follows the algebraic flux correction paradigm. This involves adding some artificial diffusion to the high order, semi-discrete method and mass lumping in the time derivative term. The result is a low order method that provides local extremum diminishing properties for hyperbolic systems. The difference between the low order method and the high order method is scaled element-wise using a limiter and added to the low order scheme. The limiter is solution dependent and computed via an iterative linearity preserving nodal variation limiting strategy. The stabilization also involves an optional consistent background high order dissipation that reduces phase errors. The resulting stabilized scheme is a semi-discrete method that can be applied to inviscid shock MHD problems and may be even extended to resistive and viscous MHD problems. To satisfy the divergence free constraint of the MHD equations, we add parabolic divergence cleaning to the system. Various time integration methods can be used to discretize the scheme in time. We demonstrate the robustness of the scheme by solving several shock MHD problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

SUSPECT: MINLP special structure detector for Pyomo

We present SUSPECT, an open source toolkit that symbolically analyzes mixed-integer nonlinear optimization problems formulated using the Python algebraic modeling library Pyomo. We present the data structures and algorithms used to implement SUSPECT. SUSPECT works on a directed acyclic graph representation of the optimization problem to perform: bounds tightening, bound propagation, monotonicity detection, and convexity detection. We show how the tree-walking rules in SUSPECT balance the need for lightweight computation with effective special structure detection. SUSPECT can be used as a standalone tool or as a Python library to be integrated in other tools or solvers. Here, we highlight the easy extensibility of SUSPECT with several recent convexity detection tricks from the literature. We also report experimental results on the MINLPLib 2 dataset.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Derivation of K-matrix reaction theory in a discrete basis formalism

The usual derivations of the S and K matrices for two-particle reactions proceed through the Lippmann–Schwinger equation with formal definitions of the incoming and outgoing scattering states. Here we present a simpler alternative derivation that is carried out completely in the Hamiltonian representation, using a discrete basis of configurations for the scattering channels as well as the quasi-bound configurations of the combined fragments. We use matrix algebra to derive an explicit expression for the K matrix in terms of the Hamiltonian of the internal states of the compound system and the coupling between the channels and the internal states. The formula for the K matrix includes explicitly a real dispersive shift matrix to the internal Hamiltonian that is easily computed in the formalism. That expression is applied to derive the usual form of the S matrix as a sum over poles in the complex energy plane. Some extensions and limitations of the discrete-basis Hamiltonian formalism are discussed in the concluding remarks and in the Appendix.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

P3A

Portably Performant Physical Algebra (P3A) is a C++ library that provides classes representing variables in a physical algebra equation. These equations are the fundamental way that physics models are written ("f = ma" for example). P3A provides a way to write in the C++ programming language similar to how one would do math on paper. P3A provides support tools for rapidly solving equations in a way that is common in scientific computing. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2021-3183 O

Ibanez-Granados, Daniel↗

DOE OSTI2021

Numerical solution of large scale Hartree–Fock–Bogoliubov equations

The Hartree–Fock–Bogoliubov (HFB) theory is the starting point for treating superconducting systems. However, the computational cost for solving large scale HFB equations can be much larger than that of the Hartree–Fock equations, particularly when the Hamiltonian matrix is sparse, and the number of electrons N is relatively small compared to the matrix size N b . We first provide a concise and relatively self-contained review of the HFB theory for general finite sized quantum systems, with special focus on the treatment of spin symmetries from a linear algebra perspective. We then demonstrate that the pole expansion and selected inversion (PEXSI) method can be particularly well suited for solving large scale HFB equations. For a Hubbard-type Hamiltonian, the cost of PEXSI is at most $\mathcal{O}$(N b 2 ) for both gapped and gapless systems, which can be significantly faster than the standard cubic scaling diagonalization methods. We show that PEXSI can solve a two-dimensional Hubbard-Hofstadter model with N b up to 2.88 × 10 6 , and the wall clock time is less than 100 s using 17 280 CPU cores. Finally, this enables the simulation of physical systems under experimentally realizable magnetic fields, which cannot be otherwise simulated with smaller systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Vertex operator algebras of Argyres-Douglas theories from M5-branes

We study aspects of the vertex operator algebra (VOA) corresponding to Argyres-Douglas (AD) theories engineered using the 6d N = ( 2 ,   0 ) theory of type J on a punctured sphere. We denote the AD theories as (J b [k], Y), where J b [k] and Y represent an irregular and a regular singularity respectively. We restrict to the ‘minimal’ case where J b [k] has no associated mass parameters, and the theory does not admit any exactly marginal deformations. The VOA corresponding to the AD theory is conjectured to be the W-algebra W k 2 d ( J ,   Y   ) , where k 2 d = − h + b b + k with h being the dual Coxeter number of J. We verify this conjecture by showing that the Schur index of the AD theory is identical to the vacuum character of the corresponding VOA, and the Hall-Littlewood index computes the Hilbert series of the Higgs branch. We also find that the Schur and Hall-Littlewood index for the AD theory can be written in a simple closed form for b = h. We also test the conjecture that the associated variety of such VOA is identical to the Higgs branch. The M5-brane construction of these theories and the corresponding TQFT structure of the index play a crucial role in our computations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Theory of overparametrization in quantum neural networks

The prospect of achieving quantum advantage with quantum neural networks (QNNs) is exciting. Understanding how QNN properties (for example, the number of parameters $M$) affect the loss landscape is crucial to designing scalable QNN architectures. Here we rigorously analyze the overparametrization phenomenon in QNNs, defining overparametrization as the regime where the QNN has more than a critical number of parameters $M_c$ allowing it to explore all relevant directions in state space. In this study, our main results show that the dimension of the Lie algebra obtained from the generators of the QNN is an upper bound for $M_c$, and for the maximal rank that the quantum Fisher information and Hessian matrices can reach. Underparametrized QNNs have spurious local minima in the loss landscape that start disappearing when $M$ ≥ $M_c$. Thus, the overparametrization onset corresponds to a computational phase transition where the QNN trainability is greatly improved. We then connect the notion of overparametrization to the QNN capacity, so that when a QNN is overparametrized, its capacity achieves its maximum possible value.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

ChatMPI: LLM-Driven MPI Code Generation for HPC Workloads

The Message Passing Interface (MPI) standard plays a crucial role in enabling scientific applications for parallel computing and is an essential component in high-performance computing (HPC). However, implementing MPI code manually—especially applying a proper domain decomposition and communication pattern—is a challenging and error-prone task. We present ChatMPI, an AI assistant for MPI parallelization of sequential C codes. In our analysis, we focus on testing six essential HPC workloads, which are based on Basic Linear Algebra Subprograms levels 1, 2, and 3 as well as sparse, stencil, and iterative operations. We analyze the process of creating ChatMPI by using the ChatHPC library. This lightweight large language model (LLM)–based infrastructure enables HPC experts to efficiently create and supervise trustworthy AI capabilities for critical HPC software tasks. We study the data required for training (fine-tuning) ChatMPI to generate parallel codes that not only use MPI syntax correctly but also apply HPC techniques to reduce memory communication and maximize performance by using proper work decomposition. With a relatively small training dataset composed of a few dozen prompts and fewer than 15 minutes of fine-tuning on one node equipped with two NVIDIA H100 GPUs, ChatMPI elevates trustworthiness for MPI code generation of current LLMs (e.g., Code Llama, ChatGPT-4o and ChatGPT 5). Additionally, we evaluate the performance of the MPI codes generated by ChatMPI in comparison with the ones generated by ChatGPT-4o and ChatGPT-5. The codes generated by ChatMPI provide up to a 4 × boost in performance by using better problem decomposition, communication patterns, and HPC techniques (e.g., communication avoiding).

Valero Lara, Pedro [ORNL] (ORCID:0000000214794310)↗

DOE OSTI2023

Tools for analysis of optimization models

The software is code for analyzing, debugging, and solving optimization models. The code implements several algorithms and provides convenient APIs to apply these algorithms to optimization models. The algorithms are primarily based on graph theory. They compute well-known partitions of graphs, and use these partitions to provide the user information about their optimization model, including diagnosing certain types of structural modeling errors. Some algorithms may be used as a subroutine to solve an optimization problem, and may call an optimization solver to facilitate this. Well-known linear algebra routines are called to provide further diagnostics. The software contains no data and no models other than toy models used for testing.

Parker, Robert↗

DOE OSTI2017

Diffeomorphism Group Representations in Relativistic Quantum Field Theory

We explore the role played by the di eomorphism group and its unitary representations in relativistic quantum eld theory. From the quantum kinematics of particles described by representations of the di eomorphism group of a space-like surface in an inertial reference frame, we reconstruct the local relativistic neutral scalar eld in the Fock representation. An explicit expression for the free Hamiltonian is obtained in terms of the Lie algebra generators (mass and momentum densities). We suggest that this approach can be generalized to elds whose quanta are spatially extended objects.

74 ATOMIC AND MOLECULAR PHYSICS↗