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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 OSTI2025

Advancing simulations of coupled electron and phonon nonequilibrium dynamics using adaptive and multirate time integration

Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials. The real-time Boltzmann equation (rt-BTE), used in conjunction with accurate interactions computed from first principles, has enabled reliable predictions of coupled electron and lattice dynamics. However, the timescales and system sizes accessible with this approach are still limited, with two main challenges being the different timescales of electron and phonon interactions and the cost of computing collision integrals. As a result, only a few examples of these calculations exist, mainly for two-dimensional (2D) materials. Here we leverage adaptive and multirate time integration methods to achieve a major step forward in solving the coupled rt-BTEs for electrons and phonons. Relative to conventional (non-adaptive) time-stepping, our approach achieves a 10x speedup for a target accuracy, or greater accuracy by 3–6 orders of magnitude for the same computational cost, enabling efficient calculations in both 2D and bulk materials. This efficiency is showcased by computing the coupled electron and lattice dynamics in graphene up to ~100 ps, as well as modeling ultrafast lattice dynamics and thermal diffuse scattering maps in bulk materials (silicon and gallium arsenide). In addition to improved efficiency, our adaptive method can resolve the characteristic rates of different physical processes, thus naturally bridging different timescales. This enables simulations of longer timescales and provides a framework for modeling multiscale dynamics of coupled degrees of freedom in matter. Our work opens new opportunities for quantitative studies of nonequilibrium physics in materials, including driven lattice dynamics with phonons coupled to electrons, spin, and other degrees of freedom.

Yao, Jia [California Institute of Technology (CalT↗

DOE OSTI2026

Efficient and flexible multirate temporal adaptivity

In this work we present two new families of multirate time step adaptivity controllers, that are designed to work with embedded multirate infinitesimal (MRI) time integration methods for adapting time steps when solving problems with multiple time scales. We compare these controllers against competing approaches on two benchmark problems, showing that the proposed methods offer dramatically improved performance and flexibility. The combination of embedded MRI methods and the proposed controllers enable adaptive simulations of problems with a potentially arbitrary number of time scales, achieving high accuracy while maintaining low computational cost. Additionally, we introduce a new set of embeddings for the family of explicit multirate exponential Runge–Kutta (MERK) methods of orders 2 through 5, resulting in the first-ever fifth-order embedded MRI method. Finally, we compare the performance of a wide range of embedded MRI methods on our benchmark problems to provide guidance on how to select an appropriate MRI method and multirate controller.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

“Frameworks, Algorithms and Scalable Technologies for Mathematics (FASTMath) SciDAC Institute” (Final Technical Report)

SMU personnel formed a portion of the overall “Time Integration” team within the FASTMath SciDAC-5 Institute, and we interacted very closely with team members from collaborating institutions. The major goals of our team within the FASTMath institute may be categorized into two groups: the development of advanced and application-aware time integration methods and software, and close interactions with DOE application scientists to facilitate their use of these new methods and software. The two goals are intimately linked, since our research and development of novel tools is informed by the needs of our application partners, who in turn benefit from subsequent mathematical and software advances. While the SMU personnel collaborated with the rest of the Time Integration FASTMath team on most of our shared deliverables within the larger FASTMath institute, SMU personnel primarily contributed to the following subset of those goals: ● expanding capabilities for higher-order and solve-decoupled multirate methods, ● enhancing support for temporal adaptivity within multirate methods, and ● adding structure-aware time integration methods. Each of these goals focused both on intellectual contributions through journal articles or research presentations, and on enhancements to the open-source SUNDIALS library of time integrators and nonlinear solvers, of which the SMU PI Reynolds is a core developer.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2004

Discrete-Time Demodulator Architectures for Free-Space Broadband Optical Pulse-Position Modulation

The objective of this work is to develop discrete-time demodulator architectures for broadband optical pulse-position modulation (PPM) that are capable of processing Nyquist or near-Nyquist data rates. These architectures are motivated by the numerous advantages of realizing communications demodulators in digital very large scale integrated (VLSI) circuits. The architectures are developed within a framework that encompasses a large body of work in optical communications, synchronization, and multirate discrete-time signal processing and are constrained by the limitations of the state of the art in digital hardware. This work attempts to create a bridge between theoretical communication algorithms and analysis for deep-space optical PPM and modern digital VLSI. The primary focus of this work is on the synthesis of discrete-time processing architectures for accomplishing the most fundamental functions required in PPM demodulators, post-detection filtering, synchronization, and decision processing. The architectures derived are capable of closely approximating the theoretical performance of the continuous-time algorithms from which they are derived. The work concludes with an outline of the development path that leads to hardware.

Gray, A. A.↗

DOE OSTI2026

New Time Integrators and Capabilities in SUNDIALS Versions 6.2.0-7.4.0

SUNDIALS is a well-established numerical library that provides robust and efficient time integrators and nonlinear solvers. This article overviews several significant improvements and new features added over the last 3 years to support scientific simulations run on high-performance computing systems. Notably, three new classes of one-step methods have been implemented: low storage Runge–Kutta, symplectic partitioned Runge–Kutta, and operator splitting. In addition, we describe new timestep adaptivity support for multirate methods, adjoint sensitivity analysis capabilities for explicit Runge–Kutta methods, additional options for Anderson acceleration in nonlinear solvers, and improved error handling and logging.

Computer science↗

NASA NTRS2017

Large Impact Features on Icy Galilean Satellites

Impact crater morphology can be a very useful tool for probing planetary interiors, but nowhere in the solar system is a greater variety of crater morphologies observed (Fig. 1) than on the large icy Galilean satellites Ganymede and Callisto [e.g., 1- 3]. As on the rocky terrestrial planets, impact crater morphology becomes more complex with increasing size on these satellites. With increasing size, however, these same craters become less like their counterparts on the rocky planets. Several impact landforms and structures (multiring furrows, palimpsests, and central domes, for example), have no obvious analogs on any other planets. Further, several studies [e.g., 4-6] have drawn attention to impact landforms on Europa which are unusual, even by Galilean satellite standards. These radical differences in morphology suggest that impact into icy lithospheres that are mechanically distinct from silicate lithospheres may be responsible. As such, large impact structures may be important probes of the interiors of these bodies over time [e.g., 7]. The first goal of this work is to integrate and correlate the detailed morphologic and morphometric measurements and observations of craters on icy Galilean satellites [e.g., 4, 8-12] with new detailed mapping of these structures from Galileo high-resolution images. As a result, we put forward a revised crater taxonomy for Ganymede and Callisto in order to simplify the nonuniform impact crater nomenclature cluttering the literature. We develop and present an integrated model for the development of these unusual crater morphologies and their implications for the thermal evolution of these bodies.

crater morphologies↗

NASA NTRS1991

Fault-tolerant multichannel demultiplexer subsystems

Fault tolerance in future processing and switching communication satellites is addressed by showing new methods for detecting hardware failures in the first major subsystem, the multichannel demultiplexer. An efficient method for demultiplexing frequency slotted channels uses multirate filter banks which contain fast Fourier transform processing. All numerical processing is performed at a lower rate commensurate with the small bandwidth of each bandbase channel. The integrity of the demultiplexing operations is protected by using real number convolutional codes to compute comparable parity values which detect errors at the data sample level. High rate, systematic convolutional codes produce parity values at a much reduced rate, and protection is achieved by generating parity values in two ways and comparing them. Parity values corresponding to each output channel are generated in parallel by a subsystem, operating even slower and in parallel with the demultiplexer that is virtually identical to the original structure. These parity calculations may be time shared with the same processing resources because they are so similar.

Redinbo, Robert↗