Rigid motions in Einstein spaces.
General relativistic dyadic formalism applied to metrics of rigid bodies moving in Einstein space of uniform space-time curvature
SPACE-TIME METRIC↗
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Preliminary Application of Formal Verification to An Autonomy Architecture for Unmanned Aircraft
There is a desire to design autonomous systems in such a way that capabilities can be easily added or re- combined to produce new behaviors while preserving their safety properties. ICAROUS, a prototype software architecture for building safety-centric autonomous unmanned aircraft applications, is designed to support this type of extensibility and re-configurability. In ICAROUS, core capabilities are implemented as individual soft- ware services, so that enabling access to new capabilities simply requires adding new services. To make use of these capabilities, ICAROUS includes a specialized service that provides a general framework for config- uring the relative priorities, conditions, and rules that govern how different modules should be engaged and disengaged during flight. The inherent complexity of coordinating multiple modules under changing conditions makes it difficult to determine whether a particular configuration could have erroneous behaviors in certain circumstances. A robust set of integration tests can help discover errors, but testing can only realistically cover a relatively small proportion of total system behaviors. Developing good tests and interpreting the results to pinpoint the cause of errors when they arise can also be very time-consuming. To supplement testing, formal methods can be used to model and analyze complex systems, achieving better coverage and simplifying the process of finding, understanding, and fixing errors. To demonstrate these benefits, this paper explores the ap- plication of formal methods to ICAROUS. In particular, the Spin model checker is used to specify requirements for and model portions of the system, then verify whether the model satisfies the requirements and find and fix errors when it does not.
Formal Methods↗
Preliminary Application of Formal Verification to An Autonomy Architecture for Unmanned Aircraft
There is a desire to design autonomous systems in such a way that capabilities can be easily added or re-combined to produce new behaviors while preserving their safety properties. ICAROUS, a prototype software architecture for building safety-centric autonomous unmanned aircraft applications, is designed to support this type of extensibility and re-configurability. In ICAROUS, core capabilities are implemented as individual soft- ware services, so that enabling access to new capabilities simply requires adding new services. To make use of these capabilities, ICAROUS includes a specialized service that provides a general framework for config- uring the relative priorities, conditions, and rules that govern how different modules should be engaged and disengaged during flight. The inherent complexity of coordinating multiple modules under changing conditions makes it difficult to determine whether a particular configuration could have erroneous behaviors in certain circumstances. A robust set of integration tests can help discover errors, but testing can only realistically cover a relatively small proportion of total system behaviors. Developing good tests and interpreting the results to pinpoint the cause of errors when they arise can also be very time-consuming. To supplement testing, formal methods can be used to model and analyze complex systems, achieving better coverage and simplifying the process of finding, understanding, and fixing errors. To demonstrate these benefits, this paper explores the ap- plication of formal methods to ICAROUS. In particular, the Spin model checker is used to specify requirements for and model portions of the system, then verify whether the model satisfies the requirements and find and fix errors when it does not.
Formal Methods↗
Viking relativity experiment - Verification of signal retardation by solar gravity
Analysis of 14 months of data obtained from radio ranging to the Viking spacecraft verified, to an estimated accuracy of 0.1%, the prediction of the general theory of relativity that the round-trip times of light signals traveling between the earth and Mars are increased by the direct effect of solar gravity. The corresponding value for the metric parameter gamma is 1.000 plus or minus 0.002, where the quoted uncertainty, twice the formal standard deviation, allows for possible systematic errors.
Reasenberg, R. D.↗
Quantum mereology: Factorizing Hilbert space into subsystems with quasiclassical dynamics
We study the question of how to decompose Hilbert space into a preferred tensor-product factorization without any preexisting structure other than a Hamiltonian operator, in particular the case of a bipartite decomposition into “system” and “environment.” Such a decomposition can be defined by looking for subsystems that exhibit quasiclassical behavior. The correct decomposition is one in which pointer states of the system are relatively robust against environmental monitoring (their entanglement with the environment does not continually and dramatically increase) and remain localized around approximately classical trajectories. We present an in-principle algorithm for finding such a decomposition by minimizing a combination of entanglement growth and internal spreading of the system. Both of these properties are related to locality in different ways. Furthermore, this formalism is relevant to questions in the foundations of quantum mechanics and the emergence of spacetime from quantum entanglement.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Space radiation interaction mechanisms in materials
Models of charged-particle impact under conditions typical of the space environment are reported, with a focus on impact excitation and nuclear reactions, especially for heavy ions. Impact excitation is studied by using a global model for electronic excitation based on formal relations through the classical dielectric function to derive an approximation related to the local plasma (electron density distribution) within the atoms and molecules; and corrections to the model resulting from the nonfluid nature of this plasma are discussed. Nuclear reactions are studied by reducing quantum-mechanical treatment of this general N-body problem to an equivalent two-body problem that is solvable, and by comparing the results with experimental data. The equations for heavy-charged-particle transport are derived and solution techniques demonstrated. Finally, these methods of analysis are applied to study the change in the electrical properties of a GaAs semiconductor for photovoltaic applications; proton damage to GaAs crystals is found to arise from stable replacement defects and to be nonannealable, in contrast to electron-induced damage.
Wilson, J. W.↗
A mathematical theory of learning control for linear discrete multivariable systems
When tracking control systems are used in repetitive operations such as robots in various manufacturing processes, the controller will make the same errors repeatedly. Here consideration is given to learning controllers that look at the tracking errors in each repetition of the process and adjust the control to decrease these errors in the next repetition. A general formalism is developed for learning control of discrete-time (time-varying or time-invariant) linear multivariable systems. Methods of specifying a desired trajectory (such that the trajectory can actually be performed by the discrete system) are discussed, and learning controllers are developed. Stability criteria are obtained which are relatively easy to use to insure convergence of the learning process, and proper gain settings are discussed in light of measurement noise and system uncertainties.
Phan, Minh↗
Covariant phase space with boundaries
The covariant phase space method of Iyer, Lee, Wald, and Zoupas gives an elegant way to understand the Hamiltonian dynamics of Lagrangian field theories without breaking covariance. The original literature however does not systematically treat total derivatives and boundary terms, which has led to some confusion about how exactly to apply the formalism in the presence of boundaries. In particular the original construction of the canonical Hamiltonian relies on the assumed existence of a certain boundary quantity “B”, whose physical interpretation has not been clear. We here give an algorithmic procedure for applying the covariant phase space formalism to field theories with spatial boundaries, from which the term in the Hamiltonian involving B emerges naturally. Our procedure also produces an additional boundary term, which was not present in the original literature and which so far has only appeared implicitly in specific examples, and which is already nonvanishing even in general relativity with sufficiently permissive boundary conditions. The only requirement we impose is that at solutions of the equations of motion the action is stationary modulo future/past boundary terms under arbitrary variations obeying the spatial boundary conditions; from this the symplectic structure and the Hamiltonian for any diffeomorphism that preserves the theory are unambiguously constructed. We show in examples that the Hamiltonian so constructed agrees with previous results. We also show that the Poisson bracket on covariant phase space directly coincides with the Peierls bracket, without any need for non-covariant intermediate steps, and we discuss possible implications for the entropy of dynamical black hole horizons.
36 MATERIALS SCIENCE↗
Semiclassical theory of electronically nonadiabatic transitions in molecular collision processes
An introductory account of the semiclassical theory of the S-matrix for molecular collision processes is presented, with special emphasis on electronically nonadiabatic transitions. This theory is based on the incorporation of classical mechanics with quantum superposition, and in practice makes use of the analytic continuation of classical mechanics into the complex space of time domain. The relevant concepts of molecular scattering theory and related dynamical models are described and the formalism is developed and illustrated with simple examples - collinear collision of the A+BC type. The theory is then extended to include the effects of laser-induced nonadiabatic transitions. Two bound continuum processes collisional ionization and collision-induced emission also amenable to the same general semiclassical treatment are discussed.
Lam, K. S.↗
Quantum field theory of topological spin dynamics
Here, we develop a field theory of quantum magnets and magnetic (semi)metals, which is suitable for the analysis of their universal and topological properties. The systems of interest include collinear, coplanar, and general noncoplanar magnets. At the basic level, we describe the dynamics of magnetic moments using smooth vector fields in the continuum limit. Dzyaloshinskii-Moriya interaction is captured by a non-Abelian vector gauge field, and chiral spin couplings related to topological defects appear as higher-rank antisymmetric tensor gauge fields. We distinguish type-I and type-II magnets by their equilibrium response to the non-Abelian gauge flux, and characterize the resulting lattices of skyrmions and hedgehogs, the spectra of spin waves, and the chiral response to external perturbations. The general spin-orbit coupling of electrons is similarly described by non-Abelian gauge fields, including higher-rank tensors related to the electronic Berry flux. Itinerant electrons and local moments exchange their gauge fluxes through Kondo and Hund interactions. Hence, by utilizing gauge fields, this theory provides a unifying physical picture of “intrinsic” and “topological” anomalous Hall effects, spin-Hall effects, and other correlations between the topological properties of electrons and moments. We predict “topological” magnetoelectric effect in materials prone to hosting hedgehogs. Links to experiments and model calculations are provided by deriving the couplings and gauge fields from generic microscopic models, including the Hubbard model with spin-orbit interactions. Much of the formal analysis is generalized to d spatial dimensions in order to access the $π_{d–1}(S^{d–1})$ homotopy classification of the magnetic hedgehog topological defects, and establish the possibility of novel quantum spin liquids that exhibit a fractional magnetoelectric effect. However, we emphasize the form of all results in the physically relevant $\textit{d}$ = 3 dimensions, and discuss a few applications to topological magnetic conductors like Mn 3 Sn and Pr 2 Ir 2 O 7 .
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
General purpose optimization software for engineering design
The author has developed several general purpose optimization programs over the past twenty years. The earlier programs were developed as research codes and served that purpose reasonably well. However, in taking the formal step from research to industrial application programs, several important lessons have been learned. Among these are the importance of clear documentation, immediate user support, and consistent maintenance. Most important has been the issue of providing software that gives a good, or at least acceptable, design at minimum computational cost. Here, the basic issues developing optimization software for industrial applications are outlined and issues of convergence rate, reliability, and relative minima are discussed. Considerable feedback has been received from users, and new software is being developed to respond to identified needs. The basic capabilities of this software are outlined. A major motivation for the development of commercial grade software is ease of use and flexibility, and these issues are discussed with reference to general multidisciplinary applications. It is concluded that design productivity can be significantly enhanced by the more widespread use of optimization as an everyday design tool.
Vanderplaats, G. N.↗
A Lagrangian View of Stratospheric Trace Gas Distributions
As a result of photochemistry, some relationship between the stratospheric age-of-air and the amount of tracer contained within an air sample is expected. The existence of such a relationship allows inferences about transport history to be made from observations of chemical tracers. This paper lays down the conceptual foundations for the relationship between age and tracer amount, developed within a Lagrangian framework. In general, the photochemical loss depends not only on the age of the parcel but also on its path. We show that under the "average path approximation" that the path variations are less important than parcel age. The average path approximation then allows us to develop a formal relationship between the age spectrum and the tracer spectrum. Using the relation between the tracer and age spectra, tracer-tracer correlations can be interpreted as resulting from mixing which connects parts of the single path photochemistry curve, which is formed purely from the action of photochemistry on an irreducible parcel. This geometric interpretation of mixing gives rise to constraints on trace gas correlations, and explains why some observations are do not fall on rapid mixing curves. This effect is seen in the ATMOS observations.
Schoeberl, M. R.↗
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light–matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials).
74 ATOMIC AND MOLECULAR PHYSICS↗
On the use of stereodynamical effects to control cold chemical reactions: The H + D 2 ↔ D + HD case study
Here, quantum calculations are reported for the stereodynamic control of the H + D 2 ↔ D + HD chemical reaction in the energy range of 1–50 K. Stereodynamic control is achieved by a formalism similar to that reported by Perreault et al. [Nat. Chem. 10, 561 (2018)] in recent experimental works in which the alignment of the molecular bond axis relative to the incident relative velocity is controlled by selective preparations of the molecule in a specific or superposition of magnetic projection quantum numbers of the initial molecular rotational level. The approach presented here generalizes the experimental scheme of Perreault et al. and offers additional degree of control through various experimental preparations of the molecular alignment angle. Illustrative results presented for the H + D 2 and D + HD reactions show significant control with the possibility of turning the reaction completely on or off with the appropriate stereodynamic preparation of the molecular state. Various scenarios for maximizing and minimizing the reaction outcomes are identified with the selective preparation of molecular rotational states.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
McMillan map and nonlinear Twiss parameters
In this article we consider two dynamical systems: the McMillan sextupole and octupole integrable mappings originally introduced by Edwin McMillan; the second one is also known as canonical McMillan map. Both of them are simplest symmetric McMillan maps with only one intrinsic parameter, the trace of the Jacobian at the fixed point. While these dynamical systems have numerous of applications and are used in many areas of math and physics, some of their dynamical properties have not been described yet. We fulfill the gap and provide complete description of all stable trajectories including parametrization of invariant curves, Pioncaré rotation numbers and canonical action-angle variables. In the second part we relate these maps with general chaotic map in McMillan-Turaev form. We show that McMillan sextupole and octupole mappings are first order approximations of dynamics around the fixed point, in a similar way as linear map and quadratic invariant (Courant-Snyder invariant in accelerator physics) is the zeroth order approximation (known as linearization). Finally we suggest the new formalism of nonlinear Twiss parameters which incorporate dependence of rotation number as a function of amplitude, in contrast to e.g. betatron phase advance used in accelerator physics which is independent of amplitude. Specifically in application to accelerator physics this new formalism is capable of predicting dynamical aperture around 1-st, 2-nd, 3-rd and 4-th order resonances for flat beams, which is critical for beam injection/extraction.
43 PARTICLE ACCELERATORS↗
An under-approximation of entropy for elemental multiconfigurational ground state electronic structures
A combinatorial approach has been applied to the allowable permutations of quantum electronic configurations under the constraints of Hund's rule for established ground state configurations toward an under-approximation of electronic structure entropy. Combined with a previously reported over-approximation, the approximations are used in conjunction in an attempt to bracket the upper and lower entropy limits for multiconfigurational ground state electronic structure entropy and compared to known standard molar entropies for the elements. This formality has been used for the application of a classical statistical mechanics methodology to be applied to the discrete sets of quantum mechanical states of Pu in order to calculate orbital occupancies in Pu's multiconfigurational ground state. Without consideration of the relative energies of various possible electronic configurations contributing to the multiconfigurational ground state, the calculations are performed under a general energy degeneracy assumption weighted to the number of permutations for specific configurations. The number of configurations assumed to significantly contribute is gradually constrained in order to approach a low-order approximation of orbital occupancies in Pu that are then compared to experimental and other calculated results from the literature.
Beaux, II, Miles F. (ORCID:000000032192626X)↗
Thermal emission from particulate surfaces: A comparison of scattering models with measured spectra
Emissivity spectra of particulate mineral samples are highly dependent on particle size when that size is comparable to the wavelength of light emitted (5-50 micrometers for the midinfrared). Proper geologic interpretation of data from planetary infrared spectrometers will require that these particle size effects be well understood. To address this issue, samples of quartz powders were produced with narrow, well-characterized particle size distributions. Mean particle diameters in these samples ranged from 15 to 227 micrometers. Emission spectra of these powders allow the first detailed comparison of the complex spectral variations with particle size observed in laboratory data with the predictions of radiative transfer models. Four such models are considered here. Hapke's relectance theory (converted to emissivity via Kirchoff's law) is the first model tested. Hapke's more recently published emission theory is also employed. The third model, the 'Mie/Conel' model, uses Mie single scattering with a two-stream approximation for multiple scattering. This model, like the first, is a converted reflec- tance model. Mie scattering assumes particles are both spherical and well separated, which is not true for the quartz powders, but includes diffraction effects. The fourth model uses the Mie solution for single scattering by spheres and inputs those results into the multiple scattering formalism of Hapke's emission theory. The results of the four models are considered in relation to the values of the optical constants n and k. We have grouped these as class 1 (k large), class 2 (k moderate, n is approximately 2), class 3 (k small, n is approximately 2), and class 4 (k small, n is approximately 1). In general, the Mie/Hapke hybrid model does best at predicting variations with grain size. In particular, it predicts changes of the correct pattern, although incorrect magnitude, for class 1 bands, where large increases in emissivity with decreasing grain size are observed. This model also does an excellent job on moderate (class 2) and very weak and intraband (class 3) regions, and correctly predicts the emission maximum and its invariance with grain size near the Christiansen frequency (class 4). The Mie/Hapke hybrid model also has the fewest free parameters of the four models examined, while maintaining the most physical treatment of the radiative transfer. The Mie/Conel model performs as well as the Mie/Hapke hybrid model in strong bands (class 1) but does not accurately model the behavior of moderate (class 2) and very weak (class 3) bands.
Moersch, J. E.↗
Generalized entanglement entropies in two-dimensional conformal field theory
We introduce and study generalized Rényi entropies defined through the traces of products of Tr B (| Ψ i $\rangle$$\langle$Ψ j | ) where |Ψ i $\rangle$ are eigenstates of a two-dimensional conformal field theory (CFT). When |Ψ i $\rangle$ = |Ψ j $\rangle$ these objects reduce to the standard Rényi entropies of the eigenstates of the CFT. Exploiting the path integral formalism, we show that the second generalized Rényi entropies are equivalent to four point correlators. We then focus on a free bosonic theory for which the mode expansion of the fields allows us to develop an efficient strategy to compute the second generalized Rényi entropy for all eigenstates. As a byproduct, our approach also leads to new results for the standard Rényi and relative entropies involving arbitrary descendent states of the bosonic CFT.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗