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All sources NASA NTRS DOE OSTI

DOE OSTI2020

Towards simulation of the dynamics of materials on quantum computers

A highly anticipated application for quantum computers is as a universal simulator of quantum many-body systems, as was conjectured by Richard Feynman in the 1980s. The last decade has witnessed the growing success of quantum computing for simulating static properties of quantum systems, i.e., the ground state energy of small molecules. However, it remains a challenge to simulate quantum many-body dynamics on current-to-near-future noisy intermediate-scale quantum computers. In this work, we demonstrate successful simulation of nontrivial quantum dynamics on IBM's Q16 Melbourne quantum processor and Rigetti's Aspen quantum processor; namely, ultrafast control of emergent magnetism by THz radiation in an atomically-thin two-dimensional material. The full code and step-by-step tutorials for performing such simulations are included to lower the barrier to access for future research on these two quantum computers. As such, this work lays a foundation for the promising study of a wide variety of quantum dynamics on near-future quantum computers, including dynamic localization of Floquet states and topological protection of qubits in noisy environments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Grand Unification of Quantum Algorithms

Quantum algorithms offer significant speed-ups over their classical counterparts for a variety of problems. The strongest arguments for this advantage are borne by algorithms for quantum search, quantum phase estimation, and Hamiltonian simulation, which appear as subroutines for large families of composite quantum algorithms. A number of these quantum algorithms have recently been tied together by a novel technique known as the quantum singular value transformation (QSVT), which enables one to perform a polynomial transformation of the singular values of a linear operator embedded in a unitary matrix. In the seminal GSLW’19 paper on the QSVT [Gilyén et al., ACM STOC 2019], many algorithms are encompassed, including amplitude amplification, methods for the quantum linear systems problem, and quantum simulation. Here, we provide a pedagogical tutorial through these developments, first illustrating how quantum signal processing may be generalized to the quantum eigenvalue transform, from which the QSVT naturally emerges. Paralleling GSLW’19, we then employ the QSVT to construct intuitive quantum algorithms for search, phase estimation, and Hamiltonian simulation, and also showcase algorithms for the eigenvalue threshold problem and matrix inversion. This overview illustrates how the QSVT is a single framework comprising the three major quantum algorithms, suggesting a grand unification of quantum algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

WinPSSP : a revamp of the computer program PSSP and its performance solving the crystal structures of small organic compounds and solids of biological and pharmaceutical interest

The direct-space methods software Powder Structure Solution Program ( PSSP ) [Pagola & Stephens (2010). J. Appl. Cryst. 43 , 370–376] has been migrated to the Windows OS and the code has been optimized for fast runs. WinPSSP is a user-friendly graphical user interface that allows the input of preliminary crystal structure information, integrated intensities of the reflections and FWHM, the definition of structural parameters and a simulated annealing schedule, and the visualization of the calculated and experimental diffraction data overlaid for each individual solution. The solutions are reported as filename.cif files, which can be used to analyze packing motifs and chemical bonding, and to input the atomic coordinates into the Rietveld analysis software GSAS. WinPSSP performance in straightforward crystal structure determinations has been evaluated using 18 molecular solids with 6–20 degrees of freedom. The free-distribution program as well as multimedia tutorials can be accessed at http://users.uoi.gr/nkourkou/winpssp/.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

OFDM inspired waveforms for 5G

As the standardization activities are being formed to lay the foundation of 5G wireless networks, there is a common consensus on the need to replace the celebrated OFDM by a more effective air interface that better serves the challenging needs of 5G. The main reason that has made OFDM popular in the past is related to the fact that information symbols are carried over a number of pure tones/sinusoidal signals. Moreover, with the use of cyclic prefix (CP), it is assured that the information carrying tones are only affected by the channel (complex) gains at the respective frequencies. Accordingly, the channel effect can be trivially compensated for (equalized) in the frequency domain through a single complex tap per subcarrier. However, as network air interfaces become more complex and the demand for multiuser services grows, OFDM is found to be incapable of handling the inevitable loss of synchronization among users. In the recent past, two novel waveforms (namely, GFDM and C-FBMC) have been discussed in the literature to overcome this and other drawbacks of OFDM. Interestingly, and at the same time not surprising, these methods share a common fundamental property with OFDM: each data packet is made up of a number of tones that are modulated by information symbols. In this tutorial article, we build a common framework based on the said OFDM principle and derive GFDM and C-FBMC waveforms from this point of view. This derivation provides a new prospective that facilitates straightforward understanding of channel equalization and the application of these new waveforms to MIMO channels. As a result, it also facilitates derivation of new structures for more efficient synthesis/analysis of these waveforms than those that have been reported in the literature.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2022

C2QA - Bosonic Qiskit

The practical benefits of hybrid quantum information processing hardware that contains continuous-variable objects (bosonic modes such as mechanical or electromagnetic oscillators) in addition to traditional (discrete-variable) qubits have recently been demonstrated by experiments with bosonic codes that reach the break-even point for quantum error correction [1]–[5] and by efficient Gaussian boson sampling simulation of the Franck-Condon spectra of triatomic molecules [6] that is well beyond the capabilities of current qubit-only hardware. The goal of this Co-design Center for Quantum Advantage (C2QA) project is to develop an instruction set architecture (ISA) for hybrid qubit/bosonic mode systems that contains an inventory of the fundamental operations and measurements that are possible in such hardware. The corresponding abstract machine model (AMM) would also contain a description of the appropriate error models associated with the gates, measurements and time evolution of the hardware. This information has been implemented as an extension of IBM Qiskit. IBM Qiskit is an open-source software development toolkit (SDK) for simulating the quantum state of a quantum circuit and for running the same circuits on prototype hardware within the IBM Quantum Experience. We introduce the Bosonic Qiskit software to enable the simulation of hybrid qubit/bosonic systems using the existing Qiskit software development kit [7]. This implementation can be used for simulating new hybrid systems, verifying proposed physical systems, and modeling systems larger than can currently be constructed. We also cover tutorials and example use cases included within the software to study JaynesCummings models, bosonic Hubbard models, plotting Wigner functions and animations, and calculating maximum likelihood estimations using Wigner functions.

quantum, boson, Qiskit↗

DOE OSTI2019

New Trends in Microwave Imaging Diagnostics and Application to Burning Plasma

Microwave and millimeter-wave (mm-wave)-based diagnostics have proven invaluable in the understanding of magnetic confinement fusion plasma science and have found wide application at major fusion facilities, including DIII-D, EAST, ASDEX-U, HL-2A, KSTAR, and J-TEXT. This trend is expected to continue unabated in future burning plasma devices such as ITER and DEMO. Attractive features include their nonperturbing nature and relatively modest access requirements due to their short wavelength, as well as recent dramatic advances in the state of the technology. In this tutorial, we describe the basic principles of a number of microwave diagnostics measurements emphasizing imaging, recent technology advances including the so-called “system-on-chip (SoC)” technology, and “synthetic” diagnostics which simulate the response of diagnostics under actual experimental scenarios. In conclusion, the application of microwave diagnostics on reactor plasmas benefits immensely from the development of wide-bandgap electronics and advanced optics designs, both of which ameliorate the effects of the harsh environment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Practical guides for x-ray photoelectron spectroscopy: First steps in planning, conducting, and reporting XPS measurements

Over the past three decade the use of XPS in research and publications has grown to make XPS the most widely used surface analysis method. Associated with the increased use there is an increase in new or inexperienced users along with a increase in erroneous and misapplications of the method. This article is the first in a series of guides and tutorials assembled by a committee of experienced practitioners intended to assist inexperienced users by sharing information about good practices in the use of XPS. This first guide identifies some sources of information for learning how to conduct XPS studies and examines the types of questions to be asked when determining if XPS is an appropriate technique to provide the needed or desired information. Many of the topics/questions addressed in this article apply to the other surface analysis techniques as well.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Considerations in upconversion: A practical guide to sum-frequency generation spectrometer design and implementation

Here, in this tutorial review, we discuss how the choice of upconversion pulse shape in broadband vibrational sum-frequency generation (SFG) spectrometer design impacts the chemical or physical insights one can obtain from a set of measurements. A time-domain picture of a vibrational coherence being mapped by a second optical field is described and the implications of how this mapping, or upconversion process, takes place are given in the context of several popular and emerging approaches found in the literature. Emphasis is placed on broadband frequency-domain measurements, where the choice of upconversion pulse enhances or limits the information contained in the SFG spectrum. We conclude with an outline for a flexible approach to SFG upconversion using pulse-shaping methods and a simple guide to design and optimize the associated instrumentation.

47 OTHER INSTRUMENTATION↗

DOE OSTI2015

MO-DE-BRA-05: Developing Effective Medical Physics Knowledge Structures: Models and Methods

Purpose: Develop a method and supporting online resources to be used by medical physics educators for teaching medical imaging professionals and trainees so they develop highly-effective physics knowledge structures that can contribute to improved diagnostic image quality on a global basis. Methods: The different types of mental knowledge structures were analyzed and modeled with respect to both the learning and teaching process for their development and the functions or tasks that can be performed with the knowledge. While symbolic verbal and mathematical knowledge structures are very important in medical physics for many purposes, the tasks of applying physics in clinical imaging--especially to optimize image quality and diagnostic accuracy--requires a sensory conceptual knowledge structure, specifically, an interconnected network of visually based concepts. This type of knowledge supports tasks such as analysis, evaluation, problem solving, interacting, and creating solutions. Traditional educational methods including lectures, online modules, and many texts are serial procedures and limited with respect to developing interconnected conceptual networks. A method consisting of the synergistic combination of on-site medical physics teachers and the online resource, CONET (Concept network developer), has been developed and made available for the topic Radiographic Image Quality. This was selected as the inaugural topic, others to follow, because it can be used by medical physicists teaching the large population of medical imaging professionals, such as radiology residents, who can apply the knowledge. Results: Tutorials for medical physics educators on developing effective knowledge structures are being presented and published and CONET is available with open access for all to use. Conclusion: An adjunct to traditional medical physics educational methods with the added focus on sensory concept development provides opportunities for medical physics teachers to share their knowledge and experience at a higher cognitive level and produce medical professionals with the enhanced ability to apply physics to clinical procedures.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

Technical Note: SPEKTR 3.0—A computational tool for x-ray spectrum modeling and analysis

Purpose: A computational toolkit (SPEKTR 3.0) has been developed to calculate x-ray spectra based on the tungsten anode spectral model using interpolating cubic splines (TASMICS) algorithm, updating previous work based on the tungsten anode spectral model using interpolating polynomials (TASMIP) spectral model. The toolkit includes a MATLAB (The Mathworks, Natick, MA) function library and improved user interface (UI) along with an optimization algorithm to match calculated beam quality with measurements. Methods: The SPEKTR code generates x-ray spectra (photons/mm{sup 2}/mAs at 100 cm from the source) using TASMICS as default (with TASMIP as an option) in 1 keV energy bins over beam energies 20–150 kV, extensible to 640 kV using the TASMICS spectra. An optimization tool was implemented to compute the added filtration (Al and W) that provides a best match between calculated and measured x-ray tube output (mGy/mAs or mR/mAs) for individual x-ray tubes that may differ from that assumed in TASMICS or TASMIP and to account for factors such as anode angle. Results: The median percent difference in photon counts for a TASMICS and TASMIP spectrum was 4.15% for tube potentials in the range 30–140 kV with the largest percentage difference arising in the low and high energy bins due to measurement errors in the empirically based TASMIP model and inaccurate polynomial fitting. The optimization tool reported a close agreement between measured and calculated spectra with a Pearson coefficient of 0.98. Conclusions: The computational toolkit, SPEKTR, has been updated to version 3.0, validated against measurements and existing models, and made available as open source code. Video tutorials for the SPEKTR function library, UI, and optimization tool are available.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

MO-DE-BRA-06: 3D Image Acquisition and Reconstruction Explained with Online Animations

Purpose: Understanding the principles of 3D imaging and image reconstruction is fundamental to the field of medical imaging. Clinicians, technologists, physicists, patients, students, and inquisitive minds all stand to benefit from greater comprehension of the supporting technologies. To help explain the basic principles of 3D imaging, we developed multi-frame animations that convey the concepts of tomographic imaging. The series of free (gif) animations are accessible online, and provide a multimedia introduction to the main concepts of image reconstruction. Methods: Text and animations were created to convey the principles of analytic tomography in CT, PET, and SPECT. Specific topics covered included: principles of sinograms/image data storage, forward projection, principles of PET acquisitions, and filtered backprojection. A total of 8 animations were created and presented for CT, PET, and digital phantom formats. In addition, a free executable is also provided to allow users to create their own tomographic animations – providing an opportunity for interaction and personalization to help foster user interest. Results: Tutorial text and animations have been posted online, freely available to view or download. The animations are in first position in a google search of “image reconstruction animations”. The website currently receives approximately 200 hits/month, from all over the world, and the usage is growing. Positive feedback has been collected from users. Conclusion: We identified a need for improved teaching tools to help visualize the (temporally variant) concepts of image reconstruction, and have shown that animations can be a useful tool for this aspect of education. Furthermore, posting animations freely on the web has shown to be a good way to maximize their impact in the community. In future endeavors, we hope to expand this animated content, to cover principles of iterative reconstruction, as well as other phenomena relating to imaging.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Precision dispersive approaches versus unitarized chiral perturbation theory for the lightest scalar resonances $\sigma /f_0(500) $ and $\kappa /K_0^*(700) $

For several decades, the $\sigma /f_0(500) $ and $\kappa /K_0^*(700) $ resonances have been subject to long-standing debate. Both their existence and properties were controversial until very recently. In this tutorial review, we compare model-independent dispersive and analytic techniques versus unitarized Chiral Perturbation Theory, when applied to the lightest scalar mesons $\sigma /f_0(500) $ and $\kappa /K_0^*(700) $. Here, the former have settled the long-standing controversy about the existence of these states, providing a precise determination of their parameters, whereas unitarization of chiral effective theories allows us to understand their nature, spectroscopic classification and dependence on QCD parameters. Here we review in a pedagogical way their uses, advantages and caveats.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

PyOED: An Extensible Suite for Data Assimilation and Model-Constrained Optimal Design of Experiments

This article describes PyOED, a highly extensible scientific package that enables developing and testing model-constrained optimal experimental design (OED) for inverse problems. Specifically, PyOED aims to be a comprehensive Python toolkit for model-constrained OED. The package targets scientists and researchers interested in understanding the details of OED formulations and approaches. It is also meant to enable researchers to experiment with standard and innovative OED technologies with a wide range of test problems (e.g., simulation models). OED, inverse problems (e.g., Bayesian inversion), and data assimilation (DA) are closely related research fields, and their formulations overlap significantly. Thus, PyOED is continuously being expanded with a plethora of Bayesian inversion, DA, and OED methods as well as new scientific simulation models, observation error models, and observation operators. These pieces are added such that they can be permuted to enable testing OED methods in various settings of varying complexities. The PyOED core is completely written in Python and utilizes the inherent object-oriented capabilities; however, the current version of PyOED is meant to be extensible rather than scalable. Specifically, PyOED is developed to “enable rapid development and benchmarking of OED methods with minimal coding effort and to maximize code reutilization.” This article provides a brief description of the PyOED layout and philosophy and provides a set of exemplary test cases and tutorials to demonstrate the potential of the package.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Method—Using Microelectrodes to Explore Solid Polymer Electrolytes

Solid polymer electrolytes are an emerging technology in electrochemistry driven by their use in energy applications such as fuel cells, electrolyzers, and solid-state batteries. Compared to traditional liquid electrolytes, solid polymer electrolytes provide safer, cheaper, and potentially improved device performance. However, there is a lack of standard experimental methods for studying solid electrolytes. Microelectrodes have inherent benefits capable of filling this experimental gap due primarily to their integration into model electrochemical cells with solid electrolytes that represent complex interfaces, enabling additional insight into reaction processes. In this tutorial review, we explore the use of microelectrodes to study solid polymer electrolytes, beginning with a brief history of the field including common experimental cell designs and their benefits and drawbacks. Methods of evaluating essential kinetic and mass-transport parameters are then examined. In addition, the key studies of the past 30 years utilizing microelectrode cells and solid polymer electrolytes are summarized, with important results highlighted and compared. Finally, future studies of solid polymer electrolytes with microelectrodes and potential new avenues of research are commented on.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Solving protein structure from sparse serial microcrystal diffraction data at a storage ring synchrotron source

This dataset consists of 79,992 diffraction patterns stored in cbf format. A step-by-step tutorial on the reconstruction of the Bragg intensities using the EMC algorithm (Loh & Elser 2009) is described [here](https://github.com/tl578/EMC-for-SMX/wiki). We thank the authors of Martin-Garcia et al. (2017) for their gracious access to the data. Reduced data files: For those who would like to try an EMC reconstruction immediately, the data reduction step can be skipped by downloading the reduced data files provided by us. See [here](https://github.com/tl578/EMC-for-SMX/wiki/Data-reduction#skipping-data-reduction) for more details.

23-ID-D↗

DOE OSTI2018

docs-Smisc

This repository contains the tutorial and package reference for the Smisc package.

Sego, Landon↗

DOE OSTI2018

docs-rsed

This repository contains the tutorial and package reference for the rsed package.

Sego, Landon↗

DOE OSTI2018

Simulation INsight and Analysis

Sina is a tool set for modern scientific data management that provides flexible, light-weight support of non-bulk data capture for retention in and queries against SQL and noSQL data stores. HPC simulations traditionally maintain their data in files. Extracting data of interest for subsequent analysis then requires the time-consuming process of traversing directories and scraping data from files in a variety of formats. Sina facilitates capturing relevant data during execution or post-processing of simulation runs for retention in and queries from a modern data store. The tools are sufficiently general to allow for the inclusion of new fields as scientists learn more about their data. Libraries, currently in C++ and Python, and a command line interface (CLI) are provided. Sina's flexibility starts with a general schema, in JSON, for the collection of non-bulk simulation data. JSON provides a flexible, human-readable representation of the data that of interest. Sina currently has a C++ library for simulations to write data to and read from a schema-compliant file for subsequent ingestion into one of the supported data stores. However, applications are free to write their data directly into a schema-compliant file. Python packages provide data ingestion, management, query, and export capabilities. A command line interface (CLI) provides simplified access to these features. A common application programming interface (API) is used to maintain and query data in any of the supported data stores, which are currently limited to SQL and Apache Cassandra (a column store). Tutorials, demonstrations, and examples illustrate aspects of the process using scripts and Jupyter notebooks.

Pauli, EstebanT↗