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The ability to extract material parameters of perovskite from quantitative experimental analysis is essential for rational design of photovoltaic and optoelectronic applications. However, the difficulty of this analysis increases significantly with the complexity of the theoretical model and the number of material parameters for perovskite. Here we use Bayesian optimization to develop an analysis platform that can extract up to 8 fundamental material parameters of an organometallic perovskite semiconductor from a transient photoluminescence experiment, based on a complex full physics model that includes drift-diffusion of carriers and dynamic defect occupation. An example study of thermal degradation reveals that changes in doping concentration and carrier mobility dominate, while the defect energy level remains nearly unchanged. This platform can be conveniently applied to other experiments or to combinations of experiments, accelerating materials discovery and optimization of semiconductor materials for photovoltaics and other applications.

In this work, we present a high-order finite volume framework for the numerical simulation of shallow water flows. The method is designed to accurately capture complex dynamics inherent in shallow water systems, particularly suited for applications such as tsunami simulations. The arbitrarily high-order framework ensures precise representation of flow behaviors, crucial for simulating phenomena characterized by rapid changes and fine-scale features. Thanks to an {\it ad-hoc} reformulation in terms of production-destruction terms, the time integration ensures positivity preservation without any time-step restrictions, a vital attribute for physical consistency, especially in scenarios where negative water depth reconstructions could lead to unrealistic results. In order to introduce the preservation of general steady equilibria dictated by the underlying balance law, the high-order reconstruction and numerical flux are blended in a convex fashion with a well-balanced approximation, which is able to provide exact preservation of both static and moving equilibria. Through numerical experiments, we demonstrate the effectiveness and robustness of the proposed approach in capturing the intricate dynamics of shallow water flows, while preserving key physical properties essential for flood simulations.

We propose center-outward superquantile and expected shortfall functions, with applications to multivariate risk measurements, extending the standard notion of value at risk and conditional value at risk from the real line to $\mathbb{R}^d$. Our new concepts are built upon the recent definition of Monge-Kantorovich quantiles based on the theory of optimal transport, and they provide a natural way to characterize multivariate tail probabilities and central areas of point clouds. They preserve the univariate interpretation of a typical observation that lies beyond or ahead a quantile, but in a meaningful multivariate way. We show that they characterize random vectors and their convergence in distribution, which underlines their importance. Our new concepts are illustrated on both simulated and real datasets.

The use of accelerated gradient flows is an emerging field in optimization, scientific computing and beyond. This paper contributes to the theoretical underpinnings of a recently-introduced computational paradigm known as second-order flows, which demonstrate significant performance particularly for the minimization of non-convex energy functionals defined on Sobolev spaces, and are characterized by novel dissipative hyperbolic partial differential equations. Our approach hinges upon convex-splitting schemes, a tool which is not only pivotal for clarifying the well-posedness of second-order flows, but also yields a versatile array of robust numerical schemes through temporal and spatial discretization. We prove the convergence to stationary points of such schemes in the semi-discrete setting. Further, we establish their convergence to time-continuous solutions as the time-step tends to zero, and perform a comprehensive error analysis in the fully discrete case. Finally, these algorithms undergo thorough testing and validation in approaching stationary points of non-convex variational models in applied sciences, such as the Ginzburg-Landau energy in phase-field modeling and a specific case of the Landau-de Gennes energy of the Q-tensor model for liquid crystals.

Social-ecological systems (SES) research aims to understand the nature of social-ecological phenomena, to find effective ways to foster or manage conditions under which desirable phenomena, such as sustainable resource use, occur or to change conditions or reduce the negative consequences of undesirable phenomena, such as poverty traps. Challenges such as these are often addressed using dynamical systems models (DSM) or agent-based models (ABM). Both modeling approaches have strengths and weaknesses. DSM are praised for their analytical tractability and efficient exploration of asymptotic dynamics and bifurcation, which are enabled by reduced number and heterogeneity of system components. ABM allows representing heterogeneity, agency, learning and interactions of diverse agents within SES, but this also comes at a price such as inefficiency to explore asymptotic dynamics or bifurcations. In this paper we combine DSM and ABM to leverage strengths of each modeling technique and gain deeper insights into dynamics of a system. We start with an ABM and research questions that the ABM was not able to answer. Using results of the ABM analysis as inputs for DSM, we create a DSM. Stability and bifurcation analysis of the DSM gives partial answers to the research questions and direct attention to where additional details are needed. This informs further ABM analysis, prevents burdening the ABM with less important details and reveals new insights about system dynamics. The iterative process and dialogue between the ABM and DSM leads to more complete answers to research questions and surpasses insights provided by each of the models separately. We illustrate the procedure with the example of the emergence of poverty traps in an agricultural system with endogenously driven innovation.

Motivated by a recent work on a preconditioned MINRES for flipped linear systems in imaging, in this note we extend the scope of that research for including more precise boundary conditions such as reflective and anti-reflective ones. We prove spectral results for the matrix-sequences associated to the original problem, which justify the use of the MINRES in the current setting. The theoretical spectral analysis is supported by a wide variety of numerical experiments, concerning the visualization of the spectra of the original matrices in various ways. We also report numerical tests regarding the convergence speed and regularization features of the associated GMRES and MINRES methods. Conclusions and open problems end the present study.

Estimating parameters from data is a fundamental problem in physics, customarily done by minimizing a loss function between a model and observed statistics. In scattering-based analysis, researchers often employ their domain expertise to select a specific range of wavevectors for analysis, a choice that can vary depending on the specific case. We introduce another paradigm that defines a probabilistic generative model from the beginning of data processing and propagates the uncertainty for parameter estimation, termed ab initio uncertainty quantification (AIUQ). As an illustrative example, we demonstrate this approach with differential dynamic microscopy (DDM) that extracts dynamical information through Fourier analysis at a selected range of wavevectors. We first show that DDM is equivalent to fitting a temporal variogram in the reciprocal space using a latent factor model as the generative model. Then we derive the maximum marginal likelihood estimator, which optimally weighs information at all wavevectors, therefore eliminating the need to select the range of wavevectors. Furthermore, we substantially reduce the computational cost by utilizing the generalized Schur algorithm for Toeplitz covariances without approximation. Simulated studies validate that AIUQ significantly improves estimation accuracy and enables model selection with automated analysis. The utility of AIUQ is also demonstrated by three distinct sets of experiments: first in an isotropic Newtonian fluid, pushing limits of optically dense systems compared to multiple particle tracking; next in a system undergoing a sol-gel transition, automating the determination of gelling points and critical exponent; and lastly, in discerning anisotropic diffusive behavior of colloids in a liquid crystal. These outcomes collectively underscore AIUQ's versatility to capture system dynamics in an efficient and automated manner.

This paper presents a novel stabilized mixed material point method (MPM) designed for the unified modeling of free-surface and seepage flow. The unified formulation integrates the Navier-Stokes equation with the Darcy-Brinkman-Forchheimer equation, effectively capturing flows in both non-porous and porous domains. In contrast to the conventional Eulerian computational fluid dynamics (CFD) solver, which solves the velocity and pressure fields as unknown variables, the proposed method employs a monolithic displacement-pressure formulation adopted from the mixed-form updated-Lagrangian finite element method (FEM). To satisfy the discrete inf-sup stability condition, a stabilization strategy based on the variational multiscale method (VMS) is derived and integrated into the proposed formulation. Another distinctive feature is the implementation of blurred interfaces, which facilitate a seamless and stable transition of flows between free and porous domains, as well as across two distinct porous media. The efficacy of the proposed formulation is verified and validated through several benchmark cases in 1D, 2D, and 3D scenarios. Conducted numerical examples demonstrate enhanced accuracy and stability compared to analytical, experimental, and other numerical solutions.

In this article we aim to obtain the Fisher Riemann geodesics for nonparametric families of probability densities as a weak limit of the parametric case with increasing number of parameters.

We consider the numerical behavior of the fixed-stress splitting method for coupled poromechanics as undrained regimes are approached. We explain that pressure stability is related to the splitting error of the scheme, not the fact that the discrete saddle point matrix never appears in the fixed-stress approach. This observation reconciles previous results regarding the pressure stability of the splitting method. Using examples of compositional poromechanics with application to geological CO$_2$ sequestration, we see that solutions obtained using the fixed-stress scheme with a low order finite element-finite volume discretization which is not inherently inf-sup stable can exhibit the same pressure oscillations obtained with the corresponding fully implicit scheme. Moreover, pressure jump stabilization can effectively remove these spurious oscillations in the fixed-stress setting, while also improving the efficiency of the scheme in terms of the number of iterations required at every time step to reach convergence.