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NASA NTRS1976

OAST Space Theme Workshop. Volume 3: Working group summary. 4: Software (E-4). A. Summary. B. Technology needs (form 1). C. Priority assessment (form 2)

Only a few efforts are currently underway to develop an adequate technology base for the various themes. Particular attention must be given to software commonality and evolutionary capability, to increased system integrity and autonomy; and to improved communications among the program users, the program developers, and the programs themselves. There is a need for quantum improvement in software development methods and increasing the awareness of software by all concerned. Major thrusts identified include: (1) data and systems management; (2) software technology for autonomous systems; (3) technology and methods for improving the software development process; (4) advances related to systems of software elements including their architecture, their attributes as systems, and their interfaces with users and other systems; and (5) applications of software including both the basic algorithms used in a number of applications and the software specific to a particular theme or discipline area. The impact of each theme on software is assessed.

Source record↗

DOE OSTI2024

QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems

We present a new software module, QRCODE (Quantum Research for Calculating Optically Driven Excitations), for massively parallelized real-time time-dependent density functional theory (RT-TDDFT) calculations of periodic systems in the open-source Qbox software package. Our approach utilizes a custom implementation of a fast Fourier transformation scheme that significantly reduces inter-node message passing interface (MPI) communication of the major computational kernel and shows impressive scaling up to 16,344 CPU cores. In addition to improving computational performance, QRCODE contains a suite of various time propagators for accurate RT-TDDFT calculations. As benchmark applications of QRCODE, we calculate the current density and optical absorption spectra of hexagonal boron nitride (h-BN) and photo-driven reaction dynamics of the ozone-oxygen reaction. We also calculate the second and higher harmonic generation of monolayer and multi-layer boron nitride structures as examples of large material systems. Our optimized implementation of RT-TDDFT in QRCODE enables large-scale calculations of real-time electron dynamics of chemical and material systems with enhanced computational performance and impressive scaling across several thousand CPU cores.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Quantum Computing Strategy 2026

Quantum computing (QC) is a rapidly maturing technology with the potential for revolutionary impacts on stockpile stewardship science and national security. Recent developments in fault-tolerant architectures have compressed vendor roadmaps, and predictions of a production-ready quantum computer by the mid-2030s are becoming increasingly credible. This strategy provides a roadmap for integrating QC into the Advanced Simulation and Computing (ASC) program by investing in four strategic focus areas: 1. Develop Capabilities in Mission-Relevant Quantum Applications: ASC will prioritize developing quantum-ready applications in mission areas that have shown significant promise for quantum advantage, including simulations of materials in extreme environments, nuclear dynamics, solving linear and nonlinear partial differential equations, and uncertainty quantification. These applications directly support stockpile stewardship science and modernization objectives. 2. Conduct R&D in Algorithms, Software, and Hardware: Sustained research into quantum algorithms, robust software tools, and quantum hardware is essential. ASC will develop efficient quantum algorithms; invest in quantum compilers, debuggers, and performance tools; and explore specialized quantum hardware tailored to NNSA’s unique requirements. 3. Engage with Vendors and Partners: Early and active collaboration with commercial quantum hardware vendors and academic partners is critical. Through testbeds, co-design agreements, and quantum demonstration facilities, ASC will influence hardware design, gain early access to emerging technologies, and ensure that quantum platforms evolve to meet mission needs. 4. Build Knowledge, Experience, and Workforce: Expanding and upskilling the quantum-trained workforce is essential to long-term success. This includes hiring, internal training, university outreach, and postdoctoral support to ensure ASC maintains the expertise required to operate, program, and integrate quantum systems as they become available. While quantum computing will never replace classical computing, it has the potential to solve certain problems with speed and accuracy that would be unachievable using any conceivable classical high-performance computing (HPC) system. By investing strategically in QC, ASC will help propel the emergent QC industry, maintain U.S. technological leadership, ensure mission readiness, and position itself to rapidly adopt quantum technologies as they mature.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

Introduction to Quantum Computing

Quantum computing offers the potential to revolutionize high-performance computing by providing a means to solve certain computational problems asymptotically faster than any classical computer. Quantum computing has advanced recently from merely a theoretical possibility to engineered reality, including commercial entities offering early prototype quantum processors, both special-purpose quantum annealers and general-purpose gate-model processors. The media have been showcasing each new development and implicitly conveying the message that quantum-computing ubiquity is nigh. Here, we will respond to this hype and provide an overview of the exciting but still early state of the field. In this tutorial, we introduce participants to the computational models that give quantum computing its immense computational power. We examine the thought processes that programmers need to map problems to quantum computers. And we discuss hardware and algorithmic challenges that must be overcome before quantum computing becomes a component of every software developer's repertoire.

Quantum computing↗

DOE OSTI2024

SPARC-X: Quantum simulations at extreme scale - reactive dynamics from first principles

We have developed the massively parallel electronic structure code SPARC-X: a computational framework for performing Kohn-Sham Density Functional Theory (DFT) calculations that can scale linearly with the number of atoms in the system, while being able to leverage petascale and emerging exascale parallel computers to study chemical phenomena at unprecedented length and time scales. SPARC-X exploits a recent breakthrough in electronic structure methodologies: systematically improvable, strictly local, orthonormal, discontinuous real-space bases that efficiently and systematically capture the local chemistry of the system. With further adaptation using new machine-learning techniques and the use of the massively parallel Spectral Quadrature (SQ) electronic structure method, the algorithmic complexity and prefactor associated with DFT calculations involving semilocal as well as hybrid functionals are dramatically reduced. Using petascale computational resources, SPARC-X enables quantum mechanical simulations at length and time scales previously accessible only by empirical approaches, e.g., 1,000,000 atoms for a few picoseconds using semilocal functionals or 1,000 atoms for a few picoseconds using hybrid functionals. Using exascale resources, the sizes and times targeted are two orders of magnitude larger. Such a capability has applications in a wide variety of chemical sciences, including reactive interfaces where large length- and/or long time-scales are needed and traditional force fields fail. This is particularly important in dynamic catalysis, where bond breaking and formation must be understood in detail. We developed, tested, and employed the SPARC-X framework to understand the photocatalytic properties of TiO 2 nanoparticles, revealing finite size effects that cannot be captured with standard model systems or functionals. This integrated development and application strategy ensures that SPARC-X remains a robust, efficient, and scalable software package for quantum simulations on current petascale and emerging exascale computing resources.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

A workflow for automatic generation and efficient refinement of individual pressure-dependent networks

Manual chemical kinetic model construction often requires modelists to at least implicitly guess all possible decay pathways and their relative fluxes for all important species. We present a workflow and associated tool for automatic generation and re finement of pressure-dependent networks that should enable modelists to efficiently and comprehensively identify decay pathways and estimate respective parameters for chemical species. This tool combines the capabilities of the Reaction Mechanism Generator (RMG) software to generate possible reaction paths, determine thermochemistry, approximate rate coefficients and estimate frequencies with the capabilities of the Arkane software to use quantum chemical parameters to compute thermochemistry and pressure dependent rates. A flux-based algorithm is used to decide which isomers to add to the network. Isomers added to the network are reacted to form other channels. When enough of the flux is accounted for by the isomers and bimolecular product channels, the generation process terminates to yield a comprehensive network. Network sensitivity analysis is applied to the network to identify the most important wells and barriers that can be refined using quantum chemistry calculations. Iterative refinement can then be used to achieve accuracy. The comprehensive network can be easily reduced using energy and flux-based algorithms to the most important channels and isomers in the network.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Chemist: A Domain-Specific Language by Chemists for Chemists

Managing the complexity of quantum chemistry (QC) software is key to ensuring it remains accessible, maintainable, and reusable. Noticeably missing from the QC ecosystem are modules targeting bottleneck routines. Here we argue that this is likely due to the difficulty in defining interfaces for such modules. To that end, we introduce the open-source, publicly available Chemist library https://github.com/NWChemEx/Chemist. Chemist is a domain-specific language targeting the QC domain. Chemist has been developed focusing on performance and user-friendliness. Using Chemist, QC tasks are defined using familiar domain concepts such as molecules, wave functions, and operators. The domain objects are hierarchical to ensure a systematic encapsulation of information. Key features of Chemist include: extensibility, the ability to alias existing data, and the ability to succinctly define many common QC tasks. The usefulness of Chemist is demonstrated by discussing the interface of NWChemEx’s Fock build module and by showcasing a proof-of-concept self-consistent field algorithm containing uncertainty propagation.

Algorithms↗

DOE OSTI2023

Quantum Computing and Visualization: A Disruptive Technological Change Ahead

The focus of this Visualization Viewpoints article is to provide some background on quantum computing (QC), to explore ideas related to how visualization helps in understanding QC, and examine how QC might be useful for visualization with the growth and maturation of both technologies in the future. In a quickly evolving technology landscape, QC is emerging as a promising pathway to overcome the growth limits in classical computing. In some cases, QC platforms offer the potential to vastly outperform the familiar classical computer by solving problems more quickly or that may be intractable on any known classical platform. As further performance gains for classical computing platforms are limited by diminishing Moore’s Law scaling, QC platforms might be viewed as a potential successor to the current field of exascale-class platforms. Importantly, while present-day QC hardware platforms are still limited in scale, the field of quantum computing is robust and rapidly advancing in terms of hardware capabilities, software environments for developing quantum algorithms, and educational programs for training the next generation of scientists and engineers. After a brief introduction to QC concepts, the focus of this article is to explore the interplay between the fields of visualization and QC. First, visualization has played a role in QC by providing the means to show representations of the quantum state of single-qubits in superposition states and multiple-qubits in entangled states. Second, there are a number of ways in which the field of visual data exploration and analysis may potentially benefit from this disruptive new technology though there are challenges going forward.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Automatic protection switching in an entanglement-based quantum network

We demonstrate multihop two-qubit entanglement distribution in a reconfigurable quantum network over deployed fiber. Using quantum-compatible software-defined networking, we distribute entanglement across six nodes in three buildings, with adaptive link recovery mitigating transmission disruptions.

Alshowkan, Muneer [ORNL] (ORCID:0000000264293450)↗

DOE OSTI2022

Cabana: A Performance Portable Library for Particle-Based Simulations

Particle-based simulations are ubiquitous throughout many fields of computational science and engineering, spanning the atomistic level with molecular dynamics (MD), to mesoscale particle-in-cell (PIC) simulations for solid mechanics, device-scale modeling with PIC methods for plasma physics, and massive N-body cosmology simulations of galaxy structures, with many other methods in between (Hockney & Eastwood, 1989). While these methods use particles to represent significantly different entities with completely different physical models, many low-level details are shared including performant algorithms for short- and/or long-range particle interactions, multi-node particle communication patterns, and other data management tasks such as particle sorting and neighbor list construction. Cabana is a performance portable library for particle-based simulations, developed as part of the Co-Design Center for Particle Applications (CoPA) within the Exascale Computing Project (ECP) (Alexander et al., 2020). The CoPA project and its full development scope, including ECP partner applications, algorithm development, and similar software libraries for quantum MD, is described in (Mniszewski et al., 2021). Cabana uses the Kokkos library for on-node parallelism (Edwards et al., 2014; Trott et al., 2022), enabling simulation on multi-core CPU and GPU architectures, and MPI for GPU-aware, multi-node communication. Cabana provides particle simulation capabilities on almost all current Kokkos backends, including serial execution, OpenMP (including OpenMP-Target for GPUs), CUDA (NVIDIA GPUs), HIP (AMD GPUs), and SYCL (Intel GPUs), providing a clear path for the coming generation of accelerator-based exascale hardware. Cabana builds on Kokkos by providing new particle data structures and particle algorithms resulting in a similar execution policy-based, node-level programming model that is intended to be used in addition to the core Kokkos library within an application. Cabana is designed as an application and physics agnostic, but particle-specific toolkit which can either be used to generate a new application, or to be used as needed in existing applications at various levels of invasiveness including through interfaces that wrap user memory in existing data structures.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Machine-Learning for Excited-State Dynamics

The primary objective of this computational chemistry sciences team is to design a machine learning NAMD environment that will utilize current petascale and future exascale computational capabilities to advance understanding of charge and energy flow in materials. Our machine-learning NAMD environment will 1) integrate advanced NAMD capabilities directly into electronic structure software (e.g., ABINIT, Quantum Espresso, VASP, etc.); 2) merge the preparatory tools of Pychemia into PYXAID and Avogadro environments so that massive data collection from NAMD simulations.

36 MATERIALS SCIENCE↗

NASA NTRS2019

2018 NISAR Applications Workshop: Forest and Disturbance; Workshop Report

Forest lands cover the globe and are important sources for providing ecosystem services including: carbon sequestration, biodiversity, timber, air and water quality. As such, counties around the world have dedicated programs for managing them. Accurate and timely information concerning the status of these forests (moisture, biomass, disturbance type, etc.) is essential to those Nations’ human and ecological health as well as economy. The joint NASA/US Forest Service workshop focused on arming forest land managers with observations and remote sensing information from the upcoming NASA-ISRO (Indian Space Research Organization) SAR (Synthetic Aperture Radar) (NISAR) satellite mission (expected to launch early 2022). Participants included representatives from different US Federal Agencies, private sector, and non-governmental organizations (NGO) that are key players in facilitating integration of Earth Observations (EO) into forest management and decision support workflows. They included scientists, technicians, and program managers with a responsibility for data acquisition and exploitation such as product development, delivery, and use, and capacity building. Discussions were held over two days to convey the broader forest and disturbance community information needs for various representative participants and programs and to facilitate the delivery of NISAR mission geospatial products and observational capabilities. Case studies were presented to demonstrate the current state of practice in the use of SAR remote sensing for applications of direct importance to forest and disturbance land management community. Eleven organizations presented their information requirements in response to a set of questions provided by the NASA team, then the NASA team responded by describing the degree to which NISAR could meet these requirements. Discussion ensued about needed data product specifications to increase utility (e.g., projection, latency, etc.), tools and capacity building. The general findings of this workshop were that (a) NISAR observations will be particularly useful to the global forest carbon and disturbance monitoring applications, but that certain data product design decisions (projections and radiometric and terrain corrections) need to be considered to increase utility; b) the biomass and disturbance detection algorithms meet many of the community needs, however there are other information products of value (e.g., soil moisture or disturbance classification, not just detection) and all products should be compliant with existing community standards for reporting uncertainty; c) providing SAR education to the community will be key specifically thinking about putting the information first and the SAR theory second, providing a simple guide of standard data processing steps (e.g., dB (decibel) to power conversion and speckle filtering); d) the community needs a user-friendly interface for finding free, archived data over their geographic regions of interest; e) user-friendly tools that connect to open-sources GIS (Global Information System) software (e.g., QGIS (Quantum GIS)) that include a graphical user interface (GUI) for SAR processing that enables both download and cloud processing. To integrate these findings and prepare the community before NISAR launches, it was suggested that there be a dedicated NISAR Forest and Disturbance Applications Working Group (as per the specifications in the NISAR Utilization Plan). After launch, it was decided that the community continue capacity building activities.

Stavros, Natasha↗

DOE OSTI2022

Automated quantum error mitigation based on probabilistic error reduction

Current quantum computers suffer from a level of noise that prohibits extracting useful results directly from longer computations. The figure of merit in many near-term quantum algorithms is an expectation value measured at the end of the computation, which experiences a bias in the presence of hardware noise. A systematic way to remove such bias is probabilistic error cancellation (PEC). PEC requires a full characterization of the noise and introduces a sampling overhead that increases exponentially with circuit depth, prohibiting high-depth circuits at realistic noise levels. Probabilistic error reduction (PER) is a related quantum error mitigation method that systematically reduces the sampling overhead at the cost of reintroducing bias. In combination with zero-noise extrapolation, PER can yield expectation values with an accuracy comparable to PEC.Noise reduction through PER is broadly applicable to near-term algorithms, and the automated implementation of PER is thus desirable for facilitating its widespread use. To this end, we present an automated quantum error mitigation software framework that includes noise tomography and application of PER to user-specified circuits. We provide a multi-platform Python package that implements a recently developed Pauli noise tomography (PNT) technique for learning a sparse Pauli noise model and exploits a Pauli noise scaling method to carry out PER.We also provide software tools that leverage a previously developed toolchain, employing PyGSTi for gate set tomography and providing a functionality to use the software Mitiq for PER and zero-noise extrapolation to obtain error-mitigated expectation values on a user-defined circuit.

McDonough, Benjamin↗

DOE OSTI2021

Simulations of Quantum Circuits with Approximate Noise using qsim and Cirq

We introduce multinode quantum trajectory simulations with qsim, an open source high performance simulator of quantum circuits. qsim can be used as a backend of Cirq, a Python software library for writing quantum circuits. We present a novel delayed inner product algorithm for quantum trajectories which can result in an order of magnitude speedup for low noise simulation. We also provide tools to use this framework in Google Cloud Platform, with high performance virtual machines in a single mode or multinode setting. Multinode configurations are well suited to simulate noisy quantum circuits with quantum trajectories. Finally, we introduce an approximate noise model for Google's experimental quantum computing platform and compare the results of noisy simulations with experiments for several quantum algorithms on Google's Quantum Computing Service.

Isakov, Sergei V.↗

NASA NTRSDate not supplied

Introduction to Quantum Computing

Quantum computing↗

NASA NTRS2003

The Development of Design Tools for Fault Tolerant Quantum Dot Cellular Automata Based Logic

We are developing software to explore the fault tolerance of quantum dot cellular automata gate architectures in the presence of manufacturing variations and device defects. The Topology Optimization Methodology using Applied Statistics (TOMAS) framework extends the capabilities of the A Quantum Interconnected Network Array Simulator (AQUINAS) by adding front-end and back-end software and creating an environment that integrates all of these components. The front-end tools establish all simulation parameters, configure the simulation system, automate the Monte Carlo generation of simulation files, and execute the simulation of these files. The back-end tools perform automated data parsing, statistical analysis and report generation.

Armstrong, Curtis D.↗

DOE OSTI2020

Electronic structure with direct diagonalization on a D-wave quantum annealer

Quantum chemistry is regarded to be one of the first disciplines that will be revolutionized by quantum computing. Although universal quantum computers of practical scale may be years away, various approaches are currently being pursued to solve quantum chemistry problems on near-term gate-based quantum computers and quantum annealers by developing the appropriate algorithm and software base. This work implements the general Quantum Annealer Eigensolver (QAE) algorithm to solve the molecular electronic Hamiltonian eigenvalue-eigenvector problem on a D-Wave 2000Q quantum annealer. The approach is based on the matrix formulation, efficiently uses qubit resources based on a power-of-two encoding scheme and is hardware-dominant relying on only one classically optimized parameter. We demonstrate the use of D-Wave hardware for obtaining ground and excited electronic states across a variety of small molecular systems. The approach can be adapted for use by a vast majority of electronic structure methods currently implemented in conventional quantum-chemical packages. The results of this work will encourage further development of software such as qbsolv which has promising applications in emerging quantum information processing hardware and has expectation to address large and complex optimization problems intractable for classical computers.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

QBTNs - Quantum Boolean Tensor Networks

We develop algorithms and software that uses the D-Wave 2000Q quantum annealer to solve several types of Boolean tensor factorization problems. Boolean tensor factorization refers to the problem of representing a high-dimensional tensor filled with Boolean values as a product of smaller Boolean core tensors and Boolean matrices. We consider different tensor factorization models, including Boolean Tensor Train, Boolean Tucker, and Boolean Hierarchical Tucker. As an exact decomposition of a given type may not exist in the general case, the objective is to minimize the difference between the input high-dimensional tensor and the product of the lower-dimensional tensors of the proposed factorization, using a specified tensor norm. In our approach, we reduce the Boolean tensor factorization problem to a sequence of quadratic unconstrained binary optimization problems suitable for the D-Wave 2000Q quantum annealer. Although current quantum technology is still fairly restricted in the problems it can tackle, we show that complex tensor factorization problems as the ones addressed by us can be solved efficiently and accurately.

Alexandrov, Boian↗