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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A Multireference Approach to Electron and Electron–Nuclear Dynamics in Nanomaterials (Final Report)

Many important chemical and physical phenomena involve dynamics on large number of electronic states. Thus, there is a critical need to develop methods to simulate dynamics in dense manifolds of states. Towards this end, we have: a) developed the multiple cloning in dense manifolds of states (MCDMS) method, which is capable of accurately modeling the quantum mechanical coherence between populations on a large number of electronic states, b) implemented MCDMS into the free, open-source PySpawn software package, c) developed graphics processing unit-accelerated algorithms modeling electron dynamics in light fields via Floquet time-dependent configuration interaction (F-TDCI), and d) critically compared different orbital bases in order to achieve an accurate and efficient F-TDCI expansion. This grant ended in August 2020, when our group moved to from Michigan State University to Stony Brook University, where this project continues under grant number DE-SC0021643.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Mind the crosscap: $τ$-scaling in non-orientable gravity and time-reversal-invariant systems

Spectral statistics of quantum chaotic systems are governed by random matrix universality. In many cases of interest, time-reversal symmetry selects the Gaussian Orthogonal Ensemble (GOE) as the relevant universality class. In holographic CFTs, this is mirrored by the presence of non-orientable geometries in the dual gravitational path integral. In this work, we analyze general properties of these matrix models and their gravitational counterparts. First, we develop a formalism to express the universal level statistics in the canonical ensemble for arbitrary spectral curves, leading to a topological expansion with finite radius of convergence in the late-time $τ$-scaling limit. Then, we focus on topological gravity and study topological recursion on the moduli space of non-orientable surfaces. We find that the Weil-Petersson volumes display non-analytic behaviour multiplying polynomials in the boundary lengths. The volumes give rise to wormholes with late-time divergences, in contrast with the orientable case, which is finite. We identify systematic cancellations among WP volumes implied by the consistency and finiteness of the $τ$-scaling limit. In particular, the cancellation of late-time divergences requires a nontrivial genus resummation. Working in the gravitational microcanonical ensemble, we derive and resum all orders of the topological expansion matching the GOE matrix model in the high-energy regime.

Chaotic Dynamics (nlin.CD)↗
NASA NTRS1976

Anisotropic parametrized post-Newtonian gravitational metric field

The anisotropic generalization of the parameterized post-Newtonian (PPN) gravitational metric field is made for the case of theories with energy and momentum conservation laws. Such an anisotropic metric field will generally result in two-tensor or bimetric theories of gravity in an anisotropic universe. New anisotropic 3 x 3 spatial PPN matrices are introduced into the general metric expansion. Earth gravimeter measurements strongly restrict some anisotropies, while anisotropic inertial and gravitational mass for celestial bodies result from other combinations of the PPN matrices.

Nordtvedt, K., Jr.↗
NASA NTRS1993

The reionization of the universe: The feedback of galaxy formation on the intergalactic medium

The thermal and ionization evolution of a uniform intergalactic medium (IGM) composed of H and He, undergoing reionization, including the mean effect of gas clumps embedded in a smoothly distributed ambient gas were calculated. The rate equations for ionization and recombination were solved together with the equations of energy conservation, including the effects of cosmological expansion, radiative and Compton cooling, and the diffuse flux emitted by the gas, and radiative transfer. The contribution to the continuum opacity of the universe due to the observed quasar absorption line clouds (QALC'S) were included. A variety of sources of photoionization, including quasars and primeval galaxies, as well as the possibility that hydrodynamical processes deposit thermal energy in the IGM were considered. Applications of these calculations including the evolution of the Ly-alpha forest clouds are described. A self-consistent treatment of the thermal and ionization history of the intergalactic medium (IGM) must take account of the growth of structure in the universe, since the mean density of the IGM corresponds primarily to the time-varying uncollapsed fraction of the baryon-electron component of the matter, and the collapsed fraction, in turn, can have a feedback effect on this uncollapsed fraction by releasing ionizing radiation and thermal energy and by contributing to the opacity of the universe. The coupled evolution of the IGM and the emerging structure with a special focus on the reionization of the IGM, which is believed to have been completed by some redshift z is approximately greater than 4, as inferred from the absence of the Gunn-Peterson effect in the spectra of high z quasars, are studied. The results and implications of detailed, numerical calculations of the thermal and ionization balance and radiative transfer in a uniform IGM of H and He, including the mean effect of an evolving distribution of gas clumps embedded in a smoothly distributed ambient gas is described.

Shapiro, Paul R.↗
DOE OSTI2025

Gaussian Process Regression under Computational and Epistemic Misspecification

Gaussian process regression is a classical kernel method for function estimation and data interpolation. In large data applications, computational costs can be reduced using low-rank or sparse approximations of the kernel. This paper investigates the effect of such kernel approximations on the interpolation error. We introduce a unified framework to analyze Gaussian process regression under important classes of computational misspecification: Karhunen-Loève expansions that result in low-rank kernel approximations, multiscale wavelet expansions that induce sparsity in the covariance matrix, and finite element representations that induce sparsity in the precision matrix. Furthermore, our theory also accounts for epistemic misspecification in the choice of kernel parameters.

Gaussian process regression↗
NASA NTRS1983

National Aeronautics and Space Administration Twenty-Fifth Anniversary, 1958-1983

This year marks a major milestone for the National Aeronautics and Space Administration: its silver anniversary. It seems appropriate, on this occasion, to sum up how NASA has responded to the legislative charter that established the agency. Among the responsibilities the Congress assigned NASA in the National Aeronautics and Space Act of 1958 were these: preservation of U.S. leadership in aerospace science and technology; cooperation with other nations in the peaceful application of technology; expansion of human knowledge of phenomena in the atmosphere and in space; pursuit of the practical benefits to be gained from aeronautical and space activities. There can be no doubt that NASA's quarter century of effort has preserved the nation's leadership role and strengthened its posture in aerospace science and technology. As for international cooperation. NASA has - since its inception - fostered the concept that the fruits of civil space research are to be shared with all mankind. The agency has provided technical assistance to scores of nations and has actively promoted cooperative ventures; indeed, virtually every major NASA space project today boasts some degree of foreign participation. In the last 25 years, man has teamed more about his planet, the near-Earth environment, and the universe than in all the prior years of history. NASA's space science program has spearheaded this great expansion of human knowledge. And, from the beginning, NASA has vigorously pursued the practical benefits that aerospace research offers. The agency pioneered in weather, communications and Earth resources survey satellites, the prime examples of space technology applied for Earth benefit, and it has built a broad base for expanding into new applications, some of which promise direct benefits of exceptional order. In aeronautical research, NASA has contributed in substantial degree to safer, better performing, more efficient, more environmentally acceptable aircraft.

Source record↗
DOE OSTI2025

Thermal bootstrap of matrix quantum mechanics

We implement a bootstrap method that combines stationary state conditions, thermal inequalities, and semidefinite relaxations of matrix logarithm in the ungauged one-matrix quantum mechanics, at finite rank N as well as in the large N limit, and determine finite temperature observables that interpolate between available analytic results in the low and high temperature limits respectively. We also obtain bootstrap bounds on thermal phase transition as well as preliminary results in the ungauged two-matrix quantum mechanics.

1/N Expansion↗
NASA NTRS2019

Preparing Students to Work in Diverse Settings and Across Distance: Inter-University, Interdisciplinary Capstone Teams

NASA's Psyche Mission is engaged with a growing number of capstone teams pursuing topics relevant to the mission, including partnering with four universities to trial cross-university teaming. Creating interdisciplinary capstone teams with students from different universities provides an opportunity to prepare students to engage with a diversity of disciplines and collaborate in remote teams in the workplace. Additionally, through such capstones, universities may gain access to non-local, specialized technical mentors and to disciplines not offered at their institutions. An added benefit is providing greater fidelity to NASA space missions, which involve teams working together at a distance. We discuss early lessons learned from the first three inter-university, interdisciplinary capstone teams participating with the Psyche mission and discuss plans for improvement and future expansion.

Bowman, C. D. D.↗
DOE OSTI2025

The Unitarity-Limit Expansion for Two Nucleons with Perturbative Pions: Digest and Ideas

Theorists love nontrivial fixed points. In the Unitarity Limit, the NN 𝑆-wave binding energies are zero, the scattering lengths infinite, Physics is universal, i.e. insensitive to details of the interactions, and observables display richer symmetries, namely invariance under both scaling and Wigner’s combined SU(4) transformation of spin and isospin. In “Pionless” EFT, both are explicitly but weakly broken and hence perturbative in the Unitarity Window (phase shifts 45° ≲ δ(k) ≲ 135°, i.e. momenta k≈mπ). This Unitarity Expansion provides strong hints that Nuclear Physics resides indeed in a sweet spot: bound weakly enough to be insensitive to the details of the nuclear interaction; and therefore interacting strongly enough that the NN scattering lengths are perturbatively close to the Unitarity Limit. In this paradigm change, NN details are less important than NNN interactions to explain the complexity and patterns of the nuclear chart. This presentation is a digest of the first quantitative exploration of corrections to this picture when pions are included [1] (see there for a more comprehensive list of references). Since the pion mass and decay constant introduce dimensionful scales in the NN system, they explicitly break the symmetries of the Unitarity fixed point. In χEFT, these symmetries must therefore be hidden and instead be classified as emergent.

Griesshammer, Harald W. [The George Washington Uni↗
DOE OSTI2022

On the new universality class in structurally disordered n -vector model with long-range interactions

We study a stability boundary of a region where nontrivial critical behavior of an n-vector model with long-range power-law decaying interactions is induced by the presence of a structural disorder (e.g., weak quenched dilution). This boundary is given by the marginal dimension of the order parameter nc dependent on space dimension, d, and a control parameter of the interaction decay, σ, below which the model belongs to the new dilution-induced universality class. Exploiting the Harris criterion and recent field theoretical renormalization group results for the pure model with long-range interactions, we get nc as a three loop ɛ = 2σ – d-expansion. We provide numerical values for nc applying series resummation methods. Our results show that not only the Ising systems (n = 1) can belong to the new disorder-induced long-range universality class at d = 2 and 3.

Physics↗
NASA NTRS2008

The Cosmic Microwave Background Radiation - A Unique Window on the Early Universe

The cosmic microwave background radiation is the remnant heat from the Big Bang. It provides us with a unique probe of conditions in the early universe, long before any organized structures had yet formed. The anisotropy in the radiation's brightness yields important clues about primordial structure and additionally provides a wealth of information about the physics of the early universe. Within the framework of inflationary dark matter models, observations of the anisotropy on sub-degree angular scales reveals the signatures of acoustic oscillations of the photon-baryon fluid at a redshift of approximately 1100. Data from the first five years of operation of the Wilkinson Microwave Anisotropy Probe (WMAP) satellite provide detailed full-sky maps of the cosmic microwave background temperature and polarization anisotropy. Together, the data provide a wealth of cosmological information, including the age of the universe, the epoch when the first stars formed, and the overall composition of baryonic matter, dark matter, and dark energy. The results also provide constraints on the period of inflationary expansion in the very first moments of time. WMAP, part of NASA's Explorers program, was launched on June 30, 2001. The WMAP satellite was produced in a partnership between the Goddard Space Flight Center and Princeton University. The WMAP team also includes researchers at Johns Hopkins University; the Canadian Institute of Theoretical Astrophysics; University of Texas; Oxford University; University of Chicago; Brown university; University of British Columbia; and University of California, Los Angeles.

Hinshaw, Gary F.↗
NASA NTRS2009

The Cosmic Microwave Background Radiation - A Unique Window on the Early Universe

The cosmic microwave background radiation is the remnant heat from the Big Bang. It provides us with a unique probe of conditions in the early universe, long before any organized structures had yet formed. The anisotropy in the radiation's brightness yields important clues about primordial structure and additionally provides a wealth of information about the physics of the early universe. Within the framework of inflationary dark matter models, observations of the anisotropy on sub-degree angular scales reveals the signatures of acoustic oscillations of the photon-baryon fluid at a redshift of approximately 1100. Data from the first five years of operation of the Wilkinson Microwave Anisotropy Probe (WMAP) satellite provide detailed full-sky maps of the cosmic microwave background temperature and polarization anisotropy. Together, the data provide a wealth of cosmological information, including the age of the universe, the epoch when the first stars formed, and the overall composition of baryonic matter, dark matter, and dark energy. The results also provide constraints on the period of inflationary expansion in the very first moments of time. WMAP, part of NASA's Explorers program, was launched on June 30, 2001. The WMAP satellite was produced in a partnership between the Goddard Space Flight Center and Princeton University. The WMAP team also includes researchers at the Johns Hopkins University; the Canadian Institute of Theoretical Astrophysics; University of Texas; Oxford University; University of Chicago; Brown University; University of British Columbia; and University of California, Los Angeles.

Hinshaw, Gary F.↗
NASA NTRS2010

The Cosmic Microwave Background Radiation-A Unique Window on the Early Universe

The cosmic microwave background radiation is the remnant heat from the Big Bang. It provides us with a unique probe of conditions in the early universe, long before any organized structures had yet formed. The anisotropy in the radiation's brightness yields important clues about primordial structure and additionally provides a wealth of information about the physics of the early universe. Within the framework of inflationary dark matter models, observations of the anisotropy on sub-degree angular scales reveals the signatures of acoustic oscillations of the photon-baryon fluid at a redshift of ~ 11 00. Data from the first seven years of operation of the Wilkinson Microwave Anisotropy Probe (WMAP) satellite provide detailed full-sky maps of the cosmic microwave background temperature and polarization anisotropy. Together, the data provide a wealth of cosmological information, including the age of the universe, the epoch when the first stars formed, and the overall composition of baryonic matter, dark matter, and dark energy. The results also provide constraints on the period of inflationary expansion in the very first moments of time. WMAP, part of NASA's Explorers program, was launched on June 30, 2001. The WMAP satellite was produced in a partnership between the Goddard Space Flight Center and Princeton University. The WMAP team also includes researchers at the Johns Hopkins University; the Canadian Institute of Theoretical Astrophysics; University of Texas; Oxford University; University of Chicago; Brown University; University of British Columbia; and University of California, Los Angeles.

Hinshaw, Gary↗
DOE OSTI2025

Accelerating the discovery of low-energy structure configurations: A computational approach that integrates first-principles calculations, Monte Carlo sampling, and Machine Learning

Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys considered candidate PFMs is key because it determines the most stable arrangement of atoms within the alloy, directly influencing its phase stability, structural integrity, and thermo-mechanical properties. However, since the search space grows exponentially with the number of atoms considered, obtaining such MECs using computationally expensive first-principles DFT calculations often results in a cumbersome task. To escape the above compromise between physical fidelity and computational efficiency, we have developed a novel physics-based data-driven approach that combines Monte Carlo sampling, first-principles DFT calculations, and Machine Learning to accelerate the discovery of MECs in multi-component alloys. More specifically, we have leveraged well-established Cluster Expansion (CE) techniques with Local Outlier Factor models to establish strategies that enhance the reliability of the CE method. In this work, we demonstrated the capabilities of the proposed approach for the particular case of a tungsten-based quaternary high-entropy alloy. However, the method is applicable to other types of alloys and enables a wide range of applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Exact block encoding of imaginary time evolution with universal quantum neural networks

We develop a constructive approach to generate quantum neural networks capable of representing the exact thermal states of all many-body qubit Hamiltonians. The Trotter expansion of the imaginary time propagator is implemented through an exact block encoding by means of a unitary, restricted Boltzmann machine architecture. Marginalization over the hidden-layer neurons (auxiliary qubits) creates the nonunitary action on the visible layer. Then, we introduce a unitary deep Boltzmann machine architecture in which the hidden-layer qubits are allowed to couple laterally to other hidden qubits. We prove that this wave-function is closed under the action of the imaginary time propagator and, more generally, can represent the action of a universal set of quantum gate operations. We provide analytic expressions for the coefficients for both architectures, thus enabling exact network representations of thermal states without stochastic optimization of the network parameters. In the limit of large imaginary time, the yields the ground state of the system. The number of qubits grows linearly with the number of interactions and total imaginary time for a fixed interaction order. Both networks can be readily implemented on quantum hardware via midcircuit measurements of auxiliary qubits. If only one auxiliary qubit is measured and reset, the circuit depth scales linearly with imaginary time and number of interactions, while the width is constant. Alternatively, one can employ a number of auxiliary qubits linearly proportional to the number of interactions, and circuit depth grows linearly with imaginary time only. Every midcircuit measurement has a postselection success probability, and the overall success probability is equal to the product of the probabilities of the midcircuit measurements.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1993

US general aviation: The ingredients for a renaissance. A vision and technology strategy for US industry, NASA, FAA, universities

General aviation today is a vital component in the nation's air transportation system. It is threatened for survival but has enormous potential for expansion in utility and use. This potential for expansion is fueled by new satellite navigation and communication systems, small computers, flat panel displays, and advanced aerodynamics, materials and manufacturing methods, and propulsion technologies which create opportunities for new levels of environmental and economic acceptability. Expanded general aviation utility and use could have a large impact on the nation's jobs, commerce, industry, airspace capacity, trade balance, and quality of life. This paper presents, in viewgraph form, a general overview of U.S. general aviation. Topics covered include general aviation shipment and billings; airport and general aviation infrastructure; cockpit, airplane, and airspace technologies; market demand; air traffic operations and aviation accidents; fuel efficiency comparisons; and general aviation goals and strategy.

Holmes, Bruce↗
DOE OSTI2025

CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals

Monte Carlo techniques play a central role in statistical mechanics approaches that connect macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo techniques for the study of multicomponent crystalline materials within the Clusters Approach to Statistical Mechanics (CASM) software suite, and demonstrates their use in model systems to calculate free energies and kinetic coefficients, study phase transitions, and construct phase diagrams from first principles. Many crystal structures are complex, with multiple sublattices occupied by differing sets of chemical species, along with the presence of vacancies or interstitial species. This imposes constraints on concentration variables, the form of thermodynamic potentials, and the values of kinetic transport coefficients. The framework used by CASM to formulate thermodynamic potentials and kinetic transport coefficients accounting for arbitrarily complex crystal structures is presented and demonstrated with examples of increasing complexity. Additionally, an overview of the capabilities of the CASM software specific to Monte Carlo methods is given, and a new CASM software package is introduced, casm-flow, which helps automate the setup, submission, management, and analysis of Monte Carlo simulations.

Cluster expansion↗
DOE OSTI2026

Glauber-theory analysis of nuclear reactions on a 12 C target with variational Monte Carlo wave functions

The application of Glauber theory has been playing an increasingly important role with the study of unstable or exotic nuclei. Its adaptation to medium and high-energy nucleus-nucleus collisions is severely limited because one has to evaluate the matrix elements of multiple-scattering operators. The extraction of physical observables has been done using ‘approximate’ Glauber theory whose validity is hard to evaluate. Here, we perform a full calculation of the matrix elements using Monte Carlo integration and analyze the elastic differential cross sections and the total reaction cross sections for p+¹²C, ⁴,⁶He+¹²C, and ¹²C+¹²C collisions. We use the variational Monte Carlo wave functions for ⁴,⁶He and ¹²C obtained by using realistic two- and three-nucleon potentials. We demonstrate the performance of the Glauber-theory calculations by comparing with available experimental data. We further discuss the accuracy of the conventional approximate methods in the light of the cumulant expansion for Glauber’s phase-shift function.

Horiuchi, W. [Osaka Metropolitan University (Japan↗