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We present a scalable machine learning (ML) force-field model for the adiabatic dynamics of cooperative Jahn-Teller (JT) systems. Large scale dynamical simulations of the JT model also shed light on the orbital ordering dynamics in colossal magnetoresistance manganites. The JT effect in these materials describes the distortion of local oxygen octahedra driven by a coupling to the orbital degrees of freedom of $e_g$ electrons. An effective electron-mediated interaction between the local JT modes leads to a structural transition and the emergence of long-range orbital order at low temperatures. Assuming the principle of locality, a deep-learning neural-network model is developed to accurately and efficiently predict the electron-induced forces that drive the dynamical evolution of JT phonons. A group-theoretical method is utilized to develop a descriptor that incorporates the combined orbital and lattice symmetry into the ML model. Large-scale Langevin dynamics simulations, enabled by the ML force-field models, are performed to investigate the coarsening dynamics of the composite JT distortion and orbital order after a thermal quench. The late-stage coarsening of orbital domains exhibits pronounced freezing behaviors which are likely related to the unusual morphology of the domain structures. Our work highlights a promising avenue for multi-scale dynamical modeling of correlated electron systems.

We develop further the theory of monoidal bicategories by introducing and studying bicategorical counterparts of the notions of a linear explonential comonad, as considered in the study of linear logic, and of a codereliction transformation, introduced to study differential linear logic via differential categories. As an application, we extend the differential calculus of Joyal's analytic functors to analytic functors between presheaf categories, just as ordinary calculus extends from a single variable to many variables.

This work proposes a novel variational approximation of partial differential equations on moving geometries determined by explicit boundary representations. The benefits of the proposed formulation are the ability to handle large displacements of explicitly represented domain boundaries without generating body-fitted meshes and remeshing techniques. For the space discretization, we use a background mesh and an unfitted method that relies on integration on cut cells only. We perform this intersection by using clipping algorithms. To deal with the mesh movement, we pullback the equations to a reference configuration (the spatial mesh at the initial time slab times the time interval) that is constant in time. This way, the geometrical intersection algorithm is only required in 3D, another key property of the proposed scheme. At the end of the time slab, we compute the deformed mesh, intersect the deformed boundary with the background mesh, and consider an exact transfer operator between meshes to compute jump terms in the time discontinuous Galerkin integration. The transfer is also computed using geometrical intersection algorithms. We demonstrate the applicability of the method to fluid problems around rotating (2D and 3D) geometries described by oriented boundary meshes. We also provide a set of numerical experiments that show the optimal convergence of the method.

Characteristic formulae give a complete logical description of the behaviour of processes modulo some chosen notion of behavioural semantics. They allow one to reduce equivalence or preorder checking to model checking, and are exactly the formulae in the modal logics characterizing classic behavioural equivalences and preorders for which model checking can be reduced to equivalence or preorder checking. This paper studies the complexity of determining whether a formula is characteristic for some finite, loop-free process in each of the logics providing modal characterizations of the simulation-based semantics in van Glabbeek's branching-time spectrum. Since characteristic formulae in each of those logics are exactly the consistent and prime ones, it presents complexity results for the satisfiability and primality problems, and investigates the boundary between modal logics for which those problems can be solved in polynomial time and those for which they become computationally hard. Amongst other contributions, this article also studies the complexity of constructing characteristic formulae in the modal logics characterizing simulation-based semantics, both when such formulae are presented in explicit form and via systems of equations.

Multivariate probabilistic verification is concerned with the evaluation of joint probability distributions of vector quantities such as a weather variable at multiple locations or a wind vector for instance. The logarithmic score is a proper score that is useful in this context. In order to apply this score to ensemble forecasts, a choice for the density is required. Here, we are interested in the specific case when the density is multivariate normal with mean and covariance given by the ensemble mean and ensemble covariance, respectively. Under the assumptions of multivariate normality and exchangeability of the ensemble members, a relationship is derived which describes how the logarithmic score depends on ensemble size. It permits to estimate the score in the limit of infinite ensemble size from a small ensemble and thus produces a fair logarithmic score for multivariate ensemble forecasts under the assumption of normality. This generalises a study from 2018 which derived the ensemble size adjustment of the logarithmic score in the univariate case. An application to medium-range forecasts examines the usefulness of the ensemble size adjustments when multivariate normality is only an approximation. Predictions of vectors consisting of several different combinations of upper air variables are considered. Logarithmic scores are calculated for these vectors using ECMWF's daily extended-range forecasts which consist of a 100-member ensemble. The probabilistic forecasts of these vectors are verified against operational ECMWF analyses in the Northern mid-latitudes in autumn 2023. Scores are computed for ensemble sizes from 8 to 100. The fair logarithmic scores of ensembles with different cardinalities are very close, in contrast to the unadjusted scores which decrease considerably with ensemble size. This provides evidence for the practical usefulness of the derived relationships.

The Fisher-Rao distance between two probability distributions of a statistical model is defined as the Riemannian geodesic distance induced by the Fisher information metric. In order to calculate the Fisher-Rao distance in closed-form, we need (1) to elicit a formula for the Fisher-Rao geodesics, and (2) to integrate the Fisher length element along those geodesics. We consider several numerically robust approximation and bounding techniques for the Fisher-Rao distances: First, we report generic upper bounds on Fisher-Rao distances based on closed-form 1D Fisher-Rao distances of submodels. Second, we describe several generic approximation schemes depending on whether the Fisher-Rao geodesics or pregeodesics are available in closed-form or not. In particular, we obtain a generic method to guarantee an arbitrarily small additive error on the approximation provided that Fisher-Rao pregeodesics and tight lower and upper bounds are available. Third, we consider the case of Fisher metrics being Hessian metrics, and report generic tight upper bounds on the Fisher-Rao distances using techniques of information geometry. Uniparametric and biparametric statistical models always have Fisher Hessian metrics, and in general a simple test allows to check whether the Fisher information matrix yields a Hessian metric or not. Fourth, we consider elliptical distribution families and show how to apply the above techniques to these models. We also propose two new distances based either on the Fisher-Rao lengths of curves serving as proxies of Fisher-Rao geodesics, or based on the Birkhoff/Hilbert projective cone distance. Last, we consider an alternative group-theoretic approach for statistical transformation models based on the notion of maximal invariant which yields insights on the structures of the Fisher-Rao distance formula which may be used fruitfully in applications.

This work presents several new results concerning the analysis of the convergence of binary, univariate, and linear subdivision schemes, all related to the {\it contractivity factor} of a convergent scheme. First, we prove that a convergent scheme cannot have a contractivity factor lower than half. Since the lower this factor is, the faster is the convergence of the scheme, schemes with contractivity factor $\frac{1}{2}$, such as those generating spline functions, have optimal convergence rate. Additionally, we provide further insights and conditions for the convergence of linear schemes and demonstrate their applicability in an improved algorithm for determining the convergence of such subdivision schemes.

Similar to the notion of h-adaptivity, where the discretization resolution is adaptively changed, I propose the notion of model adaptivity, where the underlying model (the governing equations) is adaptively changed in space and time. Specifically, this work introduces a hybrid and adaptive coupling of a 3D bulk fluid flow model with a 2D thin film flow model. As a result, this work extends the applicability of existing thin film flow models to complex scenarios where, for example, bulk flow develops into thin films after striking a surface. At each location in space and time, the proposed framework automatically decides whether a 3D model or a 2D model must be applied. Using a meshless approach for both 3D and 2D models, at each particle, the decision to apply a 2D or 3D model is based on the user-prescribed resolution and a local principal component analysis. When a particle needs to be changed from a 3D model to 2D, or vice versa, the discretization is changed, and all relevant data mapping is done on-the-fly. Appropriate two-way coupling conditions and mass conservation considerations between the 3D and 2D models are also developed. Numerical results show that this model adaptive framework shows higher flexibility and compares well against finely resolved 3D simulations. In an actual application scenario, a 3 factor speed up is obtained, while maintaining the accuracy of the solution.

We consider the fundamental problem of constructing fast and small circuits for binary addition. We propose a new algorithm with running time $\mathcal O(n \log_2 n)$ for constructing linear-size $n$-bit adder circuits with a significantly better depth guarantee compared to previous approaches: Our circuits have a depth of at most $\log_2 n + \log_2 \log_2 n + \log_2 \log_2 \log_2 n + \text{const}$, improving upon the previously best circuits by [12] with a depth of at most $\log_2 n + 8 \sqrt{\log_2 n} + 6 \log_2 \log_2 n + \text{const}$. Hence, we decrease the gap to the lower bound of $\log_2 n + \log_2 \log_2 n + \text{const}$ by [5] significantly from $\mathcal O (\sqrt{\log_2 n})$ to $\mathcal O(\log_2 \log_2 \log_2 n)$. Our core routine is a new algorithm for the construction of a circuit for a single carry bit, or, more generally, for an And-Or path, i.e., a Boolean function of type $t_0 \lor ( t_1 \land (t_2 \lor ( \dots t_{m-1}) \dots ))$. We compute linear-size And-Or path circuits with a depth of at most $\log_2 m + \log_2 \log_2 m + 0.65$ in time $\mathcal O(m \log_2 m)$. These are the first And-Or path circuits known that, up to an additive constant, match the lower bound by [5] and at the same time have a linear size. The previously fastest And-Or path circuits are only by an additive constant worse in depth, but have a much higher size in the order of $\mathcal O (m \log_2 m)$.

The characterizations when two natural upper bounds of the set of copulas with a given diagonal section are copulas have been well studied in the literature. Given a curvilinear section, however, there is only a partial result concerning the characterization when a natural upper bound of the set of copulas is a copula. In this paper, we completely solve the characterization problem for this natural upper bound to be a copula in the curvilinear case.