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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Fully self-consistent finite-temperature $GW$ in Gaussian Bloch orbitals for solids

In this work, we present algorithmic and implementation details for the fully self-consistent finite-temperature $GW$ method in Gaussian Bloch orbitals for solids. Our implementation is based on the finite-temperature Green's function formalism in which all equations are solved on the imaginary axis, without resorting to analytical continuation during the self-consistency. No quasiparticle approximation is employed and all matrix elements of the self-energy are explicitly evaluated. The method is tested by evaluating the band gaps of selected semiconductors and insulators. We show agreement with other, differently formulated, finite-temperature sc ⁢$GW$ implementations when finite-size corrections and basis-set errors are taken into account. By migrating computationally intensive calculations to graphics processing units, we obtain scalable results on large supercomputers with nearly optimal performance. Our work demonstrates the applicability of Gaussian orbital based sc⁢ $GW$ for ab initio correlated material simulations and provides a sound starting point for embedding methods built on top of $GW$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Stochastic fluctuations in relativistic fluids: Causality, stability, and the information current

We develop a general formalism for introducing stochastic fluctuations around thermodynamic equilibrium which takes into account, for the first time, recent developments in the causality and stability properties of relativistic hydrodynamic theories. The method is valid for any covariantly stable theory of relativistic viscous fluid dynamics derived from a covariant maximum entropy principle. We illustrate the formalism with some applications, showing how it could be used to consistently introduce fluctuations in a model of relativistic heat diffusion and in conformally invariant Israel-Stewart theory in a general hydrodynamic frame. Furthermore, the latter example is used to study the hydrodynamic frame dependence of the symmetric two-point function of fluctuations of the energy-momentum tensor.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2016

Bayesian tomography and integrated data analysis in fusion diagnostics

In this article, a Bayesian tomography method using non-stationary Gaussian process for a prior has been introduced. The Bayesian formalism allows quantities which bear uncertainty to be expressed in the probabilistic form so that the uncertainty of a final solution can be fully resolved from the confidence interval of a posterior probability. Moreover, a consistency check of that solution can be performed by checking whether the misfits between predicted and measured data are reasonably within an assumed data error. In particular, the accuracy of reconstructions is significantly improved by using the non-stationary Gaussian process that can adapt to the varying smoothness of emission distribution. The implementation of this method to a soft X-ray diagnostics on HL-2A has been used to explore relevant physics in equilibrium and MHD instability modes. This project is carried out within a large size inference framework, aiming at an integrated analysis of heterogeneous diagnostics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2006

Probabilistic Design of Composite Structures

A formal procedure for the probabilistic design evaluation of a composite structure is described. The uncertainties in all aspects of a composite structure (constituent material properties, fabrication variables, structural geometry, and service environments, etc.), which result in the uncertain behavior in the composite structural responses, are included in the evaluation. The probabilistic evaluation consists of: (1) design criteria, (2) modeling of composite structures and uncertainties, (3) simulation methods, and (4) the decision-making process. A sample case is presented to illustrate the formal procedure and to demonstrate that composite structural designs can be probabilistically evaluated with accuracy and efficiency.

Chamis, Christos C.↗

DOE OSTI2020

Perspective on Kramers symmetry breaking and restoration in relativistic electronic structure methods for open-shell systems

Without rigorous symmetry constraints, solutions to approximate electronic structure methods may artificially break symmetry. In the case of the relativistic electronic structure, if time-reversal symmetry is not enforced in calculations of molecules not subject to a magnetic field, it is possible to artificially break Kramers degeneracy in open shell systems. This leads to a description of excited states that may be qualitatively incorrect. Despite this, different electronic structure methods to incorporate correlation and excited states can partially restore Kramers degeneracy from a broken symmetry solution. For single-reference techniques, the inclusion of double and possibly triple excitations in the ground state provides much of the needed correction. Formally, however, this imbalanced treatment of the Kramers-paired spaces is a multi-reference problem, and so methods such as complete-active-space methods perform much better at recovering much of the correct symmetry by state averaging. Using multi-reference configuration interaction, any additional corrections can be obtained as the solution approaches the full configuration interaction limit. A recently proposed “Kramers contamination” value is also used to assess the magnitude of symmetry breaking.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Bayesian Monte Carlo Evaluation of Imperfect (n, 233 U) Data and Model

Conventional nuclear data evaluation methods using generalized linear least squares make the following assumptions: prior and posterior probability distribution functions (PDFs) of all model parameters and data are normal (Gaussian); the linear approximation is sufficiently accurate to minimize the cost function (even for nonlinear models); the model (e.g., of neutron cross section) and experimental data (including covariance data) are without defect and prior PDFs of parameters and measured data are known perfectly. Neglect of covariance between model parameters and measured data in conventional evaluations contributes to imperfections. These assumptions are inherent to the generalized linear least squares minimization method commonly used for resolved resonance region neutron cross section evaluations but are often not justified due to the presence of non-normal PDFs, nonlinear models (e.g., R-matrix formalism), and inherent imperfections in data and models (e.g., imperfect covariance data). Here, these assumptions are removed in a mathematical framework of Bayes’ theorem, which is implemented using the Metropolis-Hastings Monte Carlo method. Most importantly, new parameters are introduced to parameterize discrepancies between the theoretical model and measured data to quantify judgement about discrepancies or imperfections in a reproducible manner. An evaluation of 233U in the eV region using the ENDF-B/VIII.0 library and transmission data (Guber et al.) is presented, and posterior parameters are compared to those obtained by conventional evaluation methods. This example illustrates the effects of removing the most harmful assumption: that of model-data perfection.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1985

Tree-oriented interactive processing with an application to theorem-proving, appendix E

The concept of unstructured structure editing and ted, an editor for unstructured trees, is described. Ted is used to manipulate hierarchies of information in an unrestricted manner. The tool was implemented and applied to the problem of organizing formal proofs. As a proof management tool, it maintains the validity of a proof and its constituent lemmas independently from the methods used to validate the proof. It includes an adaptable interface which may be used to invoke theorem provers and other aids to proof construction. Using ted, a user may construct, maintain, and verify formal proofs using a variety of theorem provers, proof checkers, and formatters.

Hammerslag, David↗

DOE OSTI2014

Exact stochastic unraveling of an optical coherence dynamics by cumulant expansion

A numerically exact Monte Carlo scheme for calculation of open quantum system dynamics is proposed and implemented. The method consists of a Monte Carlo summation of a perturbation expansion in terms of trajectories in Liouville phase-space with respect to the coupling between the excited states of the molecule. The trajectories are weighted by a complex decoherence factor based on the second-order cumulant expansion of the environmental evolution. The method can be used with an arbitrary environment characterized by a general correlation function and arbitrary coupling strength. It is formally exact for harmonic environments, and it can be used with arbitrary temperature. Time evolution of an optically excited Frenkel exciton dimer representing a molecular exciton interacting with a charge transfer state is calculated by the proposed method. We calculate the evolution of the optical coherence elements of the density matrix and linear absorption spectrum, and compare them with the predictions of standard simulation methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Fermionic mean-field dynamics for spin systems beyond free fermions

We introduce the fermionized time-dependent Hartree–Fock (fTDHF), a real-time quantum dynamics method for spin-1/2 Hamiltonians following their mapping to fermions via the Jordan-Wigner transformation. fTDHF is formally equivalent to exact dynamics in the case of free fermions, and can efficiently handle non-local string operators arising from long-range interactions via transition matrix elements between non-orthogonal Slater determinants. We show that the fTDHF method can be implemented on a classical computer with a cost that scales polynomially with system size, and linearly with the time steps. We benchmark fTDHF against exact dynamics on three separate spin-1/2 models, representing adiabatic preparation of states with long-range correlations, disorder-driven observation of many-body localization, and particle production in the Schwinger model. For each of these systems, fTDHF is shown to reproduce the qualitative dynamics generated by the exact evolutions, while maintaining a simple physical picture due to its mean-field nature.

Dutta, Rishab↗

DOE OSTI2014

From the Weyl quantization of a particle on the circle to number–phase Wigner functions

A generalized Weyl quantization formalism for a particle on the circle is shown to supply an effective method for defining the number–phase Wigner function in quantum optics. A Wigner function for the state ϱ{sup ^} and the kernel K for a particle on the circle is defined and its properties are analysed. Then it is shown how this Wigner function can be easily modified to give the number–phase Wigner function in quantum optics. Some examples of such number–phase Wigner functions are considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Symposium: Quantum Theory, Quantum Materials, Quantum Computing (Final Report, DE-SC0022551)

Quantum mechanics is fundamental to understanding, predicting, and controlling many physical processes in a vast range of scientific and technological areas. In molecules and materials, the quantum mechanics of Coulombic many-body systems determines far more than the ground state and bulk properties. Quantum mechanics governs magnetism, electron and spin transport, chemical reactions and catalysis, superconductivity, photosynthesis, etc. Each plays a vital role in modern society. As digital technologies push both temporal and length-scale limits, fundamental quantum principles become the current focus for a new class of technologies: quantum computing, quantum sensing, quantum encryption, etc. This oncoming quantum information sciences wave is manifest recently in frontier foci of all six Department of Energy Office of Science programs. The Sanibel Symposium offers a proven, influential platform for facilitating and advancing cross-fertilization among theoretical and computational chemists and physicists, computer scientists, and materials engineers. The Symposia have a long, successful record of driving progress on theory and computation of materials, nanostructures, and their molecular constituents. The Symposia thus are well-suited for advancing the quantum information science thrust in the Office of Basic Energy Sciences (BES). With that QIS thrust as the focus, we propose five sessions of the 61st Sanibel Symposium on the theme Quantum Theory, Quantum Materials, Quantum Computing. From a longer perspective, this thematic program for 2022 is the second year of a five year plan of program segments addressed at challenges in quantum information sciences and quantum materials. The rest of the Symposium program will be of considerable relevance, with, for example, sessions on quantum molecular and material dynamics, and new directions in coupled cluster theory. New ideas for methods and applications can be expected to emerge from the stimulus of the formal presentations and informal discussions. The proposed award is targeted at students, post-docs, and junior scientists. Conscious effort, characteristic of the Sanibel Symposia, to stimulate the participation of women and under-represented minorities will continue.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Security Self-Assessment Toolkit for Nuclear Materials Facilities: Focus on Insider Threat Mitigation

Theft or sabotage of weapons-usable nuclear materials is a global concern. To minimize this threat, establishing and maintaining an effective nuclear security regime is required to protect against criminal or other negligent acts. Use of a formalized insider threat mitigation program is one such security measure. Individuals who have or held authorized access to an organization's critical assets, such as nuclear materials, are considered "insiders." Insider threats, or insider adversaries, are motivated individuals who possess access, authority, and knowledge to conduct a malicious act or facilitate that of an external party. To thwart insider threats (both intentional and unintentional), organizations can formalize an enterprise-wide approach to identify and mitigate the unique risks presented by insiders. This report provides an approach to evaluate an insider threat mitigation program at facilities with nuclear materials. Formal program evaluations serve many purposes and can be designed using several different methods and techniques. This report presents a self-assessment approach to program evaluation whereby an organization can assess its strengths, identify key gaps, and set priorities for ongoing improvement efforts to mitigate insider threats. Results of the self-assessment can provide critical information to contribute to the continuous improvement of an organization’s insider threat mitigation program within eight specific domain areas.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2026

Comparative Assessment of Battery Carbon Footprint Calculation Frameworks to Support U.S. Battery Manufacturing

A “battery passport” is a digital record that provides comprehensive information about an individual battery across its life cycle. This concept has been introduced by Battery Regulation (EU) 2023/1542 [1], which applies to batteries for electric vehicles (EVs), industrial batteries with a capacities greater than 2 kWh, and batteries for light means of transport (LMT) greater than 2kWh sold in the European Union (EU) market – impacting manufacturers and exporters across multiple jurisdictions globally. Among its reporting mandates, a key feature of battery passports is the requirement for a carbon footprint (CF) calculation methodology supported by enhanced data granularity to enable traceable and verifiable CF results. While no other jurisdictions have yet adopted formal battery passport requirements like the EU’s, some are developing CF calculation methods to comply with the EU Battery Regulation or are creating CF-related regulations that could evolve in a similar direction, reflecting the growing importance of battery CF guidelines for manufacturers seeking to remain competitive in global markets.

Zhang, Jingyi [Argonne National Laboratory (ANL), ↗

NASA NTRS1970

The integration of system specifications and program coding

Experience in maintaining up-to-date documentation for one module of the large-scale Medical Literature Analysis and Retrieval System 2 (MEDLARS 2) is described. Several innovative techniques were explored in the development of this system's data management environment, particularly those that use PL/I as an automatic documenter. The PL/I data description section can provide automatic documentation by means of a master description of data elements that has long and highly meaningful mnemonic names and a formalized technique for the production of descriptive commentary. The techniques discussed are practical methods that employ the computer during system development in a manner that assists system implementation, provides interim documentation for customer review, and satisfies some of the deliverable documentation requirements.

Luebke, W. R.↗

NASA NTRS1976

Supersonic Flow of Chemically Reacting Gas-Particle Mixtures. Volume 2: RAMP - A Computer Code for Analysis of Chemically Reacting Gas-Particle Flows

A computer program written in conjunction with the numerical solution of the flow of chemically reacting gas-particle mixtures was documented. The solution to the set of governing equations was obtained by utilizing the method of characteristics. The equations cast in characteristic form were shown to be formally the same for ideal, frozen, chemical equilibrium and chemical non-equilibrium reacting gas mixtures. The characteristic directions for the gas-particle system are found to be the conventional gas Mach lines, the gas streamlines and the particle streamlines. The basic mesh construction for the flow solution is along streamlines and normals to the streamlines for axisymmetric or two-dimensional flow. The analysis gives detailed information of the supersonic flow and provides for a continuous solution of the nozzle and exhaust plume flow fields. Boundary conditions for the flow solution are either the nozzle wall or the exhaust plume boundary.

Penny, M. M.↗

NASA NTRS1976

Supersonic flow of chemically reacting gas-particle mixtures. Volume 1: A theoretical analysis and development of the numerical solution

A numerical solution for chemically reacting supersonic gas-particle flows in rocket nozzles and exhaust plumes was described. The gas-particle flow solution is fully coupled in that the effects of particle drag and heat transfer between the gas and particle phases are treated. Gas and particles exchange momentum via the drag exerted on the gas by the particles. Energy is exchanged between the phases via heat transfer (convection and/or radiation). Thermochemistry calculations (chemical equilibrium, frozen or chemical kinetics) were shown to be uncoupled from the flow solution and, as such, can be solved separately. The solution to the set of governing equations is obtained by utilizing the method of characteristics. The equations cast in characteristic form are shown to be formally the same for ideal, frozen, chemical equilibrium and chemical non-equilibrium reacting gas mixtures. The particle distribution is represented in the numerical solution by a finite distribution of particle sizes.

Penny, M. M.↗

NASA NTRS1988

Optimal placement of tuning masses for vibration reduction in helicopter rotor blades

Methods are presented for the reduction of helicopter rotor blade vibration through a formal mathematical optimization technique determination of optimum tuning mass sizes and locations; these are used as design variables that are systematically changed to achieve low values of shear without large mass penalty. Matrix expressions are obtained for the modal shaping parameter and modal shear amplitude that are required for FEM structural analysis of the blade as well as the optimization formulation. Sensitivity derivatives are also obtained. Three different optimization strategies are developed and tested.

Pritchard, Jocelyn I.↗

NASA NTRS2008

Control Architecture for Robotic Agent Command and Sensing

Control Architecture for Robotic Agent Command and Sensing (CARACaS) is a recent product of a continuing effort to develop architectures for controlling either a single autonomous robotic vehicle or multiple cooperating but otherwise autonomous robotic vehicles. CARACaS is potentially applicable to diverse robotic systems that could include aircraft, spacecraft, ground vehicles, surface water vessels, and/or underwater vessels. CARACaS incudes an integral combination of three coupled agents: a dynamic planning engine, a behavior engine, and a perception engine. The perception and dynamic planning en - gines are also coupled with a memory in the form of a world model. CARACaS is intended to satisfy the need for two major capabilities essential for proper functioning of an autonomous robotic system: a capability for deterministic reaction to unanticipated occurrences and a capability for re-planning in the face of changing goals, conditions, or resources. The behavior engine incorporates the multi-agent control architecture, called CAMPOUT, described in An Architecture for Controlling Multiple Robots (NPO-30345), NASA Tech Briefs, Vol. 28, No. 11 (November 2004), page 65. CAMPOUT is used to develop behavior-composition and -coordination mechanisms. Real-time process algebra operators are used to compose a behavior network for any given mission scenario. These operators afford a capability for producing a formally correct kernel of behaviors that guarantee predictable performance. By use of a method based on multi-objective decision theory (MODT), recommendations from multiple behaviors are combined to form a set of control actions that represents their consensus. In this approach, all behaviors contribute simultaneously to the control of the robotic system in a cooperative rather than a competitive manner. This approach guarantees a solution that is good enough with respect to resolution of complex, possibly conflicting goals within the constraints of the mission to be accomplished by the vehicle(s).

Huntsberger, Terrance↗