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DOE OSTI2020

Perfect quantum state transfer on diamond fractal graphs

In the quest for designing novel protocols for quantum information and quantum computation, an important goal is to achieve perfect quantum state transfer for systems beyond the well-known one- dimensional cases, such as 1D spin chains. Here, we use methods from fractal analysis and probability to find a new class of quantum spin chains on fractal-like graphs (known as diamond fractals) which support perfect quantum state transfer and which have a wide range of different Hausdorff and spectral dimensions. The resulting systems are spin networks combining Dyson hierarchical model structure with transverse permutation symmetries of varying order.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

High-Performance Semiempirical Excited-State Molecular Dynamics Powered by Graphics Processing Units

Here, this Letter introduces excited-state molecular dynamics in PYSEQM, a GPU-accelerated semiempirical quantum chemistry engine implemented in PyTorch. The new module enables Born–Oppenheimer molecular dynamics (BOMD) using configuration-interaction singles and random phase approximation for excited states, allowing long trajectories and large statistical ensembles to be simulated efficiently on a single GPU. We also implement an extended Lagrangian excited-state BOMD (XL-ESMD) scheme that propagates auxiliary electronic variables, enabling relaxed ground and excited-state convergence thresholds without compromising energy conservation. The excited-state BOMD implementation scales smoothly from small chromophores to a nearly 900-atom dendrimer (taking 6.5 s per MD step). PYSEQM also supports batched execution, allowing many geometries or trajectories to be evaluated in a single GPU launch, substantially increasing throughput and making ensemble-based protocols routine. As a demonstration, we compute absorption, emission, and infrared spectra from trajectories propagated on the ground and first excited states. The XL-ESMD scheme yields identical spectra at significantly lower computational cost, establishing the role of extended Lagrangian based dynamics for efficient excited-state BOMD simulations. Beyond raw performance, PYSEQM’s PyTorch foundation provides automatic differentiation for forces, efficient GPU batching, and seamless interfacing with machine learning models. These capabilities position PYSEQM as a practical platform for machine learning-augmented excited-state dynamics and lay the foundation for future data-driven nonadiabatic excited-state dynamics modeling of ultrafast spectroscopic probes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Calibration of energy density functionals with deformed nuclei

Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or multireference level), the predictive power of the theory depends strongly on how the parameters of the energy functionals have been calibrated with experimental data. Expanded algorithms and computing power have enabled recent optimization protocols to include data in deformed nuclei in order to optimize the coupling constants of the energy functional. The primary motivation of this work is to test the robustness of such protocols with respect to some of the technical and numerical details of the underlying calculations, especially when the calibration explores a large parameter space. To this end, we quantify the effect of these uncertainties on both the optimization and statistical emulation of composite objective functions. We also emphasize that Bayesian calibration can provide better estimates of the theoretical errors used to define objective functions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Mapping state transition susceptibility in quantum annealing

Not Available

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1985

Codes with Parity Conditions on Subsets of Coordinates

Binary codes with the constraint that the codes restricted to certain subsets of columns must be contained in particular codes of the shorter lengths are considered. In particular, codes of even length 2k, and of minimum distance approximately greater than d, where in the code obtained by restricting to the first k positions has even weight and at the same time the code obtained by restricting to the last k positions also has even weight are considered. If k = 2n, n odd, and d = 2n, it is proved that the code has at most 8n - 4 codewords, and 8n - 4 is attainable for n = 3. This permits a file-transfer protocol control function assignment for personal computers to be chosen for 20 control functions using essentially just pairs of upper-case alphabetic ASCII characters where the Hamming distance between the binary forms of every two different control functions is at least six.

Posner, E. C.↗

NASA NTRS1994

Robust Routing Protocol For Digital Messages

Refinement of ditigal-message-routing protocol increases fault tolerance of polled networks. AbNET-3 is latest of generic AbNET protocols for transmission of messages among computing nodes. AbNET concept described in "Multiple-Ring Digital Communication Network" (NPO-18133). Specifically aimed at increasing fault tolerance of network in broadcast mode, in which one node broadcasts message to and receives responses from all other nodes. Communication in network of computers maintained even when links fail.

Marvit, Maclen↗

NASA NTRS1994

Infrared CO line for the X 1 Sigma(+) state

A complete line list with improved accuracy for all the rotation-vibration transitions of the fundamental, first, and second overtone bands up to v = 20 and J = 149 of the gradual state X 1 Sigma(+) of the seven CO isotopes -- (12)C(16)O, (13)C(16)O, (12)C(17)O, (12)C(18)O, (13)C(18)O, (14)C(16)O, and (13)c(17)O -- is made available to the astronomical community. A line list of the pure rotational transitions up to v = 5 and J = 60 is also made available for these seven isotopes. This line list contains the transition frequency, the lower state energy, the Einstein A-value, the g f-value, the transition strength at 3000 K or 1000 K for the pure rotational transitions, the expectation value of the effective dipole moment operator, and the quantum numbers of each transition. Individual partition functions are reported in the temperature range of 500 to 10,000 K. This line list is available as four text files from the author using an anonymous file transfer protocol (ftp) transfer and in computer-readable form in the AAS CD-ROM Series, Vol. 3.

Goorvitch, D.↗

NASA NTRS2002

Continual coordination of shared activities

Interacting agents that interleave planning and execution must reach consensus on their commitments to each other. For domains with varying degrees of interaction and different constraints on communication and computation, agents will require different coordination protocols in order to efficiently achieve their goals. ShAC (Shared Activity Coordination) is a framework for designing coordination protocols and an algorithm for continually coordinating agents using these protocols during execution. We show how a variety of protocols can be constructed using this framework and describe how ShAC coordinates two rovers and an orbiter in a simulated Mars scenario.

multiple agents coordination planning scheduling M↗

NASA NTRS2002

Continual coordination of spacecraft through shared activities

Multiple agents coordination planning scheduling M↗

NASA NTRS2003

Continual coordination through shared activities

Interacting agents that interleave planning and execution must reach consensus on their commitments to each other. In domains where agents have varying degrees of interaction and different constraints on communication and computation, agents will require different coordination protocols in order to efficiently reach consensus in real time. We briefly describe a largely unexplored class of realtime, distributed planning problems (inspired by interacting spacecraft missions), new challenges they pose, and a general approach to solving the problems. These problems involve self-interested agents that have infrequent communication but collaborate on joint activities. We describe a Shared Activity Coordination (SHAC) framework that provides a decentralized algorithm for negotiating the scheduling of shared activities over the lifetimes of separate missions, a soft, real-time approach to reaching consensus during execution with limited communication, and a foundation for customizing protocols for negotiating planner interactions. We apply SHAC to a realistic simulation of interacting Mars missions and illustrate the simplicity of protocol development.

planning↗

NASA NTRS2006

X-Windows Socket Widget Class

The X-Windows Socket Widget Class ("Class" is used here in the object-oriented-programming sense of the word) was devised to simplify the task of implementing network connections for graphical-user-interface (GUI) computer programs. UNIX Transmission Control Protocol/Internet Protocol (TCP/IP) socket programming libraries require many method calls to configure, operate, and destroy sockets. Most X Windows GUI programs use widget sets or toolkits to facilitate management of complex objects. The widget standards facilitate construction of toolkits and application programs. The X-Windows Socket Widget Class encapsulates UNIX TCP/IP socket-management tasks within the framework of an X Windows widget. Using the widget framework, X Windows GUI programs can treat one or more network socket instances in the same manner as that of other graphical widgets, making it easier to program sockets. Wrapping ISP socket programming libraries inside a widget framework enables a programmer to treat a network interface as though it were a GUI.

Barry, Matthew R.↗

NASA NTRS2006

NASA Tech Briefs, August 2006

Topics covered include: Measurement and Controls Data Acquisition System IMU/GPS System Provides Position and Attitude Data Using Artificial Intelligence to Inform Pilots of Weather Fast Lossless Compression of Multispectral-Image Data Developing Signal-Pattern-Recognition Programs Implementing Access to Data Distributed on Many Processors Compact, Efficient Drive Circuit for a Piezoelectric Pump; Dual Common Planes for Time Multiplexing of Dual-Color QWIPs; MMIC Power Amplifier Puts Out 40 mW From 75 to 110 GHz; 2D/3D Visual Tracker for Rover Mast; Adding Hierarchical Objects to Relational Database General-Purpose XML-Based Information Managements; Vaporizable Scaffolds for Fabricating Thermoelectric Modules; Producing Quantum Dots by Spray Pyrolysis; Mobile Robot for Exploring Cold Liquid/Solid Environments; System Would Acquire Core and Powder Samples of Rocks; Improved Fabrication of Lithium Films Having Micron Features; Manufacture of Regularly Shaped Sol-Gel Pellets; Regulating Glucose and pH, and Monitoring Oxygen in a Bioreactor; Satellite Multiangle Spectropolarimetric Imaging of Aerosols; Interferometric System for Measuring Thickness of Sea Ice; Microscale Regenerative Heat Exchanger Protocols for Handling Messages Between Simulation Computers Statistical Detection of Atypical Aircraft Flights NASA's Aviation Safety and Modeling Project Multimode-Guided-Wave Ultrasonic Scanning of Materials Algorithms for Maneuvering Spacecraft Around Small Bodies Improved Solar-Radiation-Pressure Models for GPS Satellites Measuring Attitude of a Large, Flexible, Orbiting Structure

Source record↗

NASA NTRS2003

Shared Activity Coordination

Interacting agents that interleave planning and execution must reach consensus on their commitments to each other. In domains where agents have varying degrees of interaction and different constraints on communication and computation, agents will require different coordination protocols in order to efficiently reach consensus in real time. We briefly describe a largely unexplored class of real-time, distributed planning problems (inspired by interacting spacecraft missions), new challenges they pose, and a general approach to solving the problems. These problems involve self-interested agents that have infrequent communication but collaborate on joint activities. We describe a Shared Activity Coordination (SHAC) framework that provides a decentralized algorithm for negotiating the scheduling of shared activities in a dynamic environment, a soft, real-time approach to reaching consensus during execution with limited communication, and a foundation for customizing protocols for negotiating planner interactions. We apply SHAC to a realistic simulation of interacting Mars missions and illustrate the simplicity of protocol development.

coordination↗

NASA NTRS2007

Soft Real-Time PID Control on a VME Computer

microPID (uPID) is a computer program for real-time proportional + integral + derivative (PID) control of a translation stage in a Fourier-transform ultraviolet spectrometer. microPID implements a PID control loop over a position profile at sampling rate of 8 kHz (sampling period 125microseconds). The software runs in a strippeddown Linux operating system on a VersaModule Eurocard (VME) computer operating in real-time priority queue using an embedded controller, a 16-bit digital-to-analog converter (D/A) board, and a laser-positioning board (LPB). microPID consists of three main parts: (1) VME device-driver routines, (2) software that administers a custom protocol for serial communication with a control computer, and (3) a loop section that obtains the current position from an LPB-driver routine, calculates the ideal position from the profile, and calculates a new voltage command by use of an embedded PID routine all within each sampling period. The voltage command is sent to the D/A board to control the stage. microPID uses special kernel headers to obtain microsecond timing resolution. Inasmuch as microPID implements a single-threaded process and all other processes are disabled, the Linux operating system acts as a soft real-time system.

Karayan, Vahag↗

NASA NTRS2011

Contact Graph Routing

Contact Graph Routing (CGR) is a dynamic routing system that computes routes through a time-varying topology of scheduled communication contacts in a network based on the DTN (Delay-Tolerant Networking) architecture. It is designed to enable dynamic selection of data transmission routes in a space network based on DTN. This dynamic responsiveness in route computation should be significantly more effective and less expensive than static routing, increasing total data return while at the same time reducing mission operations cost and risk. The basic strategy of CGR is to take advantage of the fact that, since flight mission communication operations are planned in detail, the communication routes between any pair of bundle agents in a population of nodes that have all been informed of one another's plans can be inferred from those plans rather than discovered via dialogue (which is impractical over long one-way-light-time space links). Messages that convey this planning information are used to construct contact graphs (time-varying models of network connectivity) from which CGR automatically computes efficient routes for bundles. Automatic route selection increases the flexibility and resilience of the space network, simplifying cross-support and reducing mission management costs. Note that there are no routing tables in Contact Graph Routing. The best route for a bundle destined for a given node may routinely be different from the best route for a different bundle destined for the same node, depending on bundle priority, bundle expiration time, and changes in the current lengths of transmission queues for neighboring nodes; routes must be computed individually for each bundle, from the Bundle Protocol agent's current network connectivity model for the bundle s destination node (the contact graph). Clearly this places a premium on optimizing the implementation of the route computation algorithm. The scalability of CGR to very large networks remains a research topic. The information carried by CGR contact plan messages is useful not only for dynamic route computation, but also for the implementation of rate control, congestion forecasting, transmission episode initiation and termination, timeout interval computation, and retransmission timer suspension and resumption.

Burleigh, Scott C.↗

DOE OSTI2023

OLCF Summit Supercomputer GPU Snapshots During Double-Bit Errors and Normal Operations

As we move into the exascale era, the power and energy footprints of high-performance computing (HPC) systems have grown significantly larger. Due to the harsh power and thermal conditions the system, components are exposed to extreme operating conditions. Operation of such modern HPC systems requires deep insights into long term system behavior to maintain its efficiency as well as its longevity. To help the HPC community to gain such insights, we provide double-bit errors using system telemetry data and logs collected from the Summit supercomputer, equipped with 27,648 Tesla V100 GPUs with 2nd-generation high-bandwidth memory (HBM2). The dataset relies on Nvidia XID records internally collected by GPU firmware at the time of failure occurrence, on the reboot-time logs of each Summit node, on node-level job scheduler records collected after each job termination, and on a 1Hz data rate from the baseboard management controllers (BMCs) of each Summit compute node using the OpenBMC event subscription protocol. Technical details can be found in the paper Oles et. al “Understanding GPU Memory Corruption at Extreme Scale: The Summit Case Study” ICS’24 (https://doi.org/10.1145/3650200.3656615).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Parallel-in-time quantum simulation via Page and Wootters quantum time

In the past few decades, researchers have created a veritable zoo of quantum algorithms by drawing inspiration from classical computing, information theory, and even from physical phenomena. Here, we present quantum algorithms for parallel-in-time simulations that are inspired by the Page and Wootters formalism. In this framework, and thus in our algorithms, the classical time variable of quantum mechanics is promoted to the quantum realm by introducing a Hilbert space of “clock” qubits that are then entangled with the “system” qubits. We show that our algorithms can compute temporal properties over 𝑁 different times of many-body systems by only using log⁡(𝑁) clock qubits. As such, we achieve an exponential trade-off between time and spatial complexities. In addition, we rigorously prove that the entanglement created between the system qubits and the clock qubits has operational meaning, as it encodes valuable information about the system’s dynamics. We also provide a circuit depth estimation of all the protocols, showing a running time advantage in computation times over traditional sequential-in-time algorithms. In particular, for the case when the dynamics are determined by the Aubry-Andre model, we present a hybrid method for which our algorithms have a depth that only scales as 𝒪⁡(log⁡(𝑁)⁢𝑛). As a by-product, we can relate the previous schemes to the problem of equilibration of an isolated quantum system, thus indicating that our framework enables a new dimension for studying dynamical properties of many-body systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2006

Multiuser Collaboration with Networked Mobile Devices

In this paper we describe a multiuser collaboration infrastructure that enables multiple mission scientists to remotely and collaboratively interact with visualization and planning software, using wireless networked personal digital assistants(PDAs) and other mobile devices. During ground operations of planetary rover and lander missions, scientists need to meet daily to review downlinked data and plan science activities. For example, scientists use the Science Activity Planner (SAP) in the Mars Exploration Rover (MER) mission to visualize downlinked data and plan rover activities during the science meetings [1]. Computer displays are projected onto large screens in the meeting room to enable the scientists to view and discuss downlinked images and data displayed by SAP and other software applications. However, only one person can interact with the software applications because input to the computer is limited to a single mouse and keyboard. As a result, the scientists have to verbally express their intentions, such as selecting a target at a particular location on the Mars terrain image, to that person in order to interact with the applications. This constrains communication and limits the returns of science planning. Furthermore, ground operations for Mars missions are fundamentally constrained by the short turnaround time for science and engineering teams to process and analyze data, plan the next uplink, generate command sequences, and transmit the uplink to the vehicle [2]. Therefore, improving ground operations is crucial to the success of Mars missions. The multiuser collaboration infrastructure enables users to control software applications remotely and collaboratively using mobile devices. The infrastructure includes (1) human-computer interaction techniques to provide natural, fast, and accurate inputs, (2) a communications protocol to ensure reliable and efficient coordination of the input devices and host computers, (3) an application-independent middleware that maintains the states, sessions, and interactions of individual users of the software applications, (4) an application programming interface to enable tight integration of applications and the middleware. The infrastructure is able to support any software applications running under the Windows or Unix platforms. The resulting technologies not only are applicable to NASA mission operations, but also useful in other situations such as design reviews, brainstorming sessions, and business meetings, as they can benefit from having the participants concurrently interact with the software applications (e.g., presentation applications and CAD design tools) to illustrate their ideas and provide inputs.

ground operations↗