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DOE OSTI2021

Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx

The numerical integration of the exchange–correlation (XC) potential is one of the primary computational bottlenecks in Gaussian basis set Kohn–Sham density functional theory (KS-DFT). To achieve optimal performance and accuracy, care must be taken in this numerical integration to preserve local sparsity as to allow for near linear weak scaling with system size. This leads to an integration scheme with several performance critical kernels which must be hand optimized for each architecture of interest. As the set of available accelerator hardware goes more diverse, a key challenge for developers of KS-DFT software is to maintain performance portability across a wide range of computational architectures. In this article, we examine a modular software design pattern which decouples the implementation details of performance critical kernels from the expression of high-level algorithmic workflows in a device-agnostic language such as C++; thus allowing for developers to target existing and emerging accelerator hardware within a single code base. We consider the efficacy of such a design pattern in the numerical integration of the XC potential by demonstrating its ability to achieve performance portability across a set of accelerator architectures which are representative of those on current and future U.S. Department of Energy Leadership Computing Facilities.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Randomized Adiabatic Quantum Linear Solver Algorithm with Optimal Complexity Scaling and Detailed Running Costs

Solving linear systems of equations is a fundamental problem with a wide variety of applications across many fields of science, and there is increasing effort to develop quantum linear solver algorithms. Subaşı et al. [Phys. Rev. Lett. 122, 060504 (2019)] proposed a randomized algorithm inspired by adiabatic quantum computing, based on a sequence of random Hamiltonian simulation steps, with suboptimal scaling in the condition number 𝜅 of the linear system and the target error 𝜖. Here we go beyond these results in several ways. Firstly, using filtering [Lin and Tong, Quantum 4, 361 (2020)] and Poissonization techniques [Cunningham and Roland, ArXiv:2406.03972 (2024)], the algorithm complexity is improved to the optimal scaling 𝑂⁡(𝜅⁢log (1/𝜖))—an exponential improvement in 𝜖, and a shaving of a log 𝜅 scaling factor in 𝜅. Secondly, the algorithm is further modified to achieve constant factor improvements, which are vital as we progress towards hardware implementations on fault-tolerant devices. We introduce a cheaper randomized walk operator method replacing Hamiltonian simulation—which also removes the need for potentially challenging classical precomputations; randomized routines are sampled over optimized random variables; circuit constructions are improved. We obtain a closed formula rigorously upper bounding the expected number of times one needs to apply a block-encoding of the linear system matrix to output a quantum state encoding the solution to the linear system. The upper bound is 837⁢𝜅 at 𝜖 = 10 −10 for Hermitian matrices.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1990

Multiprocessor architecture: Synthesis and evaluation

Multiprocessor computed architecture evaluation for structural computations is the focus of the research effort described. Results obtained are expected to lead to more efficient use of existing architectures and to suggest designs for new, application specific, architectures. The brief descriptions given outline a number of related efforts directed toward this purpose. The difficulty is analyzing an existing architecture or in designing a new computer architecture lies in the fact that the performance of a particular architecture, within the context of a given application, is determined by a number of factors. These include, but are not limited to, the efficiency of the computation algorithm, the programming language and support environment, the quality of the program written in the programming language, the multiplicity of the processing elements, the characteristics of the individual processing elements, the interconnection network connecting processors and non-local memories, and the shared memory organization covering the spectrum from no shared memory (all local memory) to one global access memory. These performance determiners may be loosely classified as being software or hardware related. This distinction is not clear or even appropriate in many cases. The effect of the choice of algorithm is ignored by assuming that the algorithm is specified as given. Effort directed toward the removal of the effect of the programming language and program resulted in the design of a high-level parallel programming language. Two characteristics of the fundamental structure of the architecture (memory organization and interconnection network) are examined.

Standley, Hilda M.↗

DOE OSTI2021

Freedom of the mixer rotation axis improves performance in the quantum approximate optimization algorithm

Variational quantum algorithms such as the quantum approximate optimization algorithm (QAOA) are particularly attractive candidates for implementation on near-term quantum processors. As hardware realities such as error and qubit connectivity will constrain achievable circuit depth in the near future, new ways to achieve high performance at low depth are of great interest. In this work, we present a modification to QAOA that adds additional variational parameters in the form of freedom of the rotation axis in the XY plane of the mixer Hamiltonian. Here, via numerical simulation, we show that this leads to a drastic performance improvement over standard QAOA at finding solutions to the MaxCut problem on graphs of up to seven qubits. Furthermore, we explore the Z-phase error mitigation properties of our modified Ansatz, its performance under a realistic error model for a neutral atom quantum processor, and the class of problems it can solve in a single round.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Quantum Computing for Neutrino-Nucleus Scattering

Neutrino-nucleus cross section uncertainties are expected to be a dominant systematic in future accelerator neutrino experiments. The cross sections are determined by the linear response of the nucleus to the weak interactions of the neutrino, and are dominated by energy and distance scales of the order of the separation between nucleons in the nucleus. These response functions are potentially an important early physics application of quantum computers. Here we present an analysis of the resources required and their expected scaling for scattering cross section calculations. The current estimates of Trotter steps needed to achieve an energy resolution of 10 MeV and the number of CNOT gates for analyzing Ar40 highlights the need for significant improvements in algorithms. We also examine simple small-scale neutrino-nucleus models on modern quantum hardware. In this paper, we use variational methods to obtain the ground state of a three nucleon system (the triton) and then implement the relevant time evolution. To tame the errors in present-day NISQ devices, we explore the use of different error-mitigation techniques to increase the fidelity of the calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Noisy Intermediate-Scale Quantum Applications on a Pathfinder System

Work performed under this one-year LDRD was concerned with estimating resource requirements for small quantum test beds that are expected to be available in the near future. This work represents a preliminary demonstration of our ability to leverage quantum hardware for solving small quantum simulation problems in areas of interest to the DOE. The algorithms enabling such studies are hybrid quantum-classical variational algorithms, in particular the widely-used variational quantum eigensolver (VQE). Employing this hybrid algorithm, in which the quantum computer complements the classical one, we implemented an end-to-end application-level toolchain that allows the user to specify a molecule of interest and compute the ground state energy using the VQE approach. We found significant limitations attributable to the classical portion of the hybrid system, including a greater than greater-than-quartic power scaling of the classical memory requirements with the system size. Current VQE approaches would require an exascale machine for solving any molecule with size greater than 150 nuclei. Our findings include several improvements that we implemented into the VQE toolchain, including a new classical optimizer that is decades old but hadn't been considered before in the VQE ecosystem. Our findings suggest limitations to variational hybrid approaches to simulation that further motivate the need for a gate-based fault-tolerant quantum processor that can implement larger problems using the fully digital quantum phase estimation algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

In-situ TEM EELS analysis of memristive thin films for neuromorphic computing

Neuromorphic computing stands as a promising frontier for advancing AI algorithms and applications like ChatGBT, offering significant energy efficiency gains. This paper delves into the hardware design intricacies of memristive thin films and their elementary switching mechanisms, including anion migration, electron migration, and phase transitions. Through comprehensive analysis of electron energy loss spectroscopy (EELS) data via in-situ transmission electron microscopy (TEM), we will deduce the primary memristive switching mechanisms vital for optimizing thin film fabrication parameters and achieving desired film thickness, conductivity, and memory retention. A single crystal ptype Si substrate was used with TiN as the bottom metal electrode, TiO x as the insulating dielectric layer, and Pt as the top metal electrode. In-situ TEM was able to tell us the thin film didn’t behave like a filamentary or phase transition material. EELS data deduced that electron trapping/detrapping was one of the primary switching mechanisms. By shedding light on these elementary mechanisms, our study aims to catalyze the development of more 2 efficient and effective neuromorphic computing systems to be deployed into mainstream technologies.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Quantum computing Floquet energy spectra

Quantum systems can be dynamically controlled using time-periodic external fields, leading to the concept of Floquet engineering, with promising technological applications. Computing Floquet energy spectra is harder than only computing ground state properties or single time-dependent trajectories, and scales exponentially with the Hilbert space dimension. Especially for strongly correlated systems in the low frequency limit, classical approaches based on truncation break down. Here, we present two quantum algorithms to determine effective Floquet modes and energy spectra. We combine the defining properties of Floquet modes in time and frequency domains with the expressiveness of parametrized quantum circuits to overcome the limitations of classical approaches. We benchmark our algorithms and provide an analysis of the key properties relevant for near-term quantum hardware.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1990

Mechanical proofs of fault-tolerant clock synchronization

The following topics are covered in viewgraph form: (1) introduction to clock synchronization protocols; (2) a schematic formulation of clock synchronization; (3) the interactive convergence algorithm; (4) verification of Schneider's formulation; (5) verification of interactive convergence; (6) a hardware-oriented clock synchronization protocol; (7) verification of Infis/Moore's protocol; and (8) the EHDM specification/verification environment.

Shankar, N.↗

NASA NTRS1991

Autonomous rendezvous and capture system design

Marshall Space Flight Center has a long history of involvement in the design of Autonomous Rendezvous and Capture (AR&C) systems. The first extensive studies were begun in the late seventies, incrementally leading to the development of an assortment of Guidance, Navigation, and Control (GN&C) concepts and algorithms suitable for a variety of mission requirements and spacecraft capabilities, with a strong emphasis placed upon flexible system-level design. These efforts have led to the development of sophisticated algorithms for docking with tumbling targets, and simple but efficient algorithms for stabilized spacecraft; each has been tested and validated using dynamic system simulation, with hardware in the loop when practical. Recent investigations include the use of neural networks for video image interpretation, and fuzzy logic for control system implementation.

Dabney, Richard W.↗

NASA NTRS1992

Fast neural solution of a nonlinear wave equation

A neural algorithm for rapidly simulating a certain class of nonlinear wave phenomena using analog VLSI neural hardware is presented and applied to the Korteweg-de Vries partial differential equation. The corresponding neural architecture is obtained from a pseudospectral representation of the spatial dependence, along with a leap-frog scheme for the temporal evolution. Numerical simulations demonstrated the robustness of the proposed approach.

Toomarian, Nikzad↗

NASA NTRS1994

The development of lossless data compression technology for remote sensing applications

Lossless data compression has been studied for many NASA missions to achieve the benefit of increased science return, reduced onboard memory requirement, station contact time and communication bandwidth. This paper first addresses the requirement for onboard applications and provides rational for the selection of the Rice algorithm among other available techniques. A top-level description of the Rice algorithm will be given, along with some new capabilities already implemented in both software and hardware VLSI forms. The paper then addresses systems issues important for onboard implementation including sensor calibration, error propagation and data packetization. The latter part of the paper provides several case study examples drawn from a broad spectrum of science instruments including the thematic mapper, x-ray telescope, gamma-ray spectrometer, and acousto-optical spectrometer.

Yeh, Pen-Shu↗

NASA NTRS1995

Fault detection and exclusion in multisensor navigation systems

In order for a multisensor navigation system to meet integrity requirements, there must be a way of detecting erroneous measurements, using only data from those measurements. This can be accomplished using a parity space estimation algorithm. Erroneous measurements must then be removed from the position solution; the entire process is called fault detection and exclusion (FDE). A baseline FDE algorithm has been determined, and is capable of working in real time on present affordable hardware.

Bernath, Gregory N.↗

NASA NTRS1997

Free-Swinging Failure Tolerance for Robotic Manipulators

Under this GSRP fellowship, software-based failure-tolerance techniques were developed for robotic manipulators. The focus was on failures characterized by the loss of actuator torque at a joint, called free-swinging failures. The research results spanned many aspects of the free-swinging failure-tolerance problem, from preparing for an expected failure to discovery of postfailure capabilities to establishing efficient methods to realize those capabilities. Developed algorithms were verified using computer-based dynamic simulations, and these were further verified using hardware experiments at Johnson Space Center.

English, James↗

NASA NTRS1997

Free-Swinging Failure Tolerance for Robotic Manipulators

English, James↗

NASA NTRS1998

Current Grid Generation Strategies and Future Requirements in Hypersonic Vehicle Design, Analysis and Testing

Recent advances in computational power enable computational fluid dynamic modeling of increasingly complex configurations. A review of grid generation methodologies implemented in support of the computational work performed for the X-38 and X-33 are presented. In strategizing topological constructs and blocking structures factors considered are the geometric configuration, optimal grid size, numerical algorithms, accuracy requirements, physics of the problem at hand, computational expense, and the available computer hardware. Also addressed are grid refinement strategies, the effects of wall spacing, and convergence. The significance of grid is demonstrated through a comparison of computational and experimental results of the aeroheating environment experienced by the X-38 vehicle. Special topics on grid generation strategies are also addressed to model control surface deflections, and material mapping.

Papadopoulos, Periklis↗

NASA NTRS2005

Physical Intelligent Sensors

This paper proposes the development of intelligent sensors as part of an integrated systems approach, i.e. one treats the sensors as a complete system with its own sensing hardware (the traditional sensor), A/D converters, processing and storage capabilities, software drivers, self-assessment algorithms, communication protocols and evolutionary methodologies that allow them to get better with time. Under a project being undertaken at the NASA s Stennis Space Center, an integrated framework is being developed for the intelligent monitoring of smart elements. These smart elements can be sensors, actuators or other devices. The immediate application is the monitoring of the rocket test stands, but the technology should be generally applicable to the Integrated Systems Health Monitoring (ISHM) vision. This paper outlines progress made in the development of intelligent sensors by describing the work done till date on Physical Intelligent Sensors (PIS). The PIS discussed here consists of a thermocouple used to read temperature in an analog form which is then converted into digital values. A microprocessor collects the sensor readings and runs numerous embedded event detection routines on the collected data and if any event is detected, it is reported, stored and sent to a remote system through an Ethernet connection. Hence the output of the PIS is data coupled with confidence factor in the reliability of the data which leads to information on the health of the sensor at all times. All protocols are consistent with IEEE 1451.X standards. This work lays the foundation for the next generation of smart devices that have embedded intelligence for distributed decision making capabilities.

Bandhil, Pavan↗

NASA NTRS2005

Intelligent Sensors: Strategies for an Integrated Systems Approach

This paper proposes the development of intelligent sensors as an integrated systems approach, i.e. one treats the sensors as a complete system with its own sensing hardware (the traditional sensor), A/D converters, processing and storage capabilities, software drivers, self-assessment algorithms, communication protocols and evolutionary methodologies that allow them to get better with time. Under a project being undertaken at the Stennis Space Center, an integrated framework is being developed for the intelligent monitoring of smart elements. These smart elements can be sensors, actuators or other devices. The immediate application is the monitoring of the rocket test stands, but the technology should be generally applicable to the Intelligent Systems Health Monitoring (ISHM) vision. This paper outlines progress made in the development of intelligent sensors by describing the work done till date on Physical Intelligent Sensors (PIS) and Virtual Intelligent Sensors (VIS).

Chitikeshi, Sanjeevi↗