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In this paper, we develop a domain-decomposition method for the generalized Poisson-Boltzmann equation based on a solvent-excluded surface which is widely used in computational chemistry. The solver requires to solve a generalized screened Poisson (GSP) equation defined in $\mathbb{R}^3$ with a space-dependent dielectric permittivity and an ion-exclusion function that accounts for Steric effects. Potential theory arguments transform the GSP equation into two-coupled equations defined in a bounded domain. Then, the Schwarz decomposition method is used to formulate local problems by decomposing the cavity into overlapping balls and only solving a set of coupled sub-equations in each ball in which, the spherical harmonics and the Legendre polynomials are used as basis functions in the angular and radial directions. A series of numerical experiments are presented to test the method.

We introduce a novel methodology that leverages the strength of Physics-Informed Neural Networks (PINNs) to address the counterdiabatic (CD) protocol in the optimization of quantum circuits comprised of systems with $N_{Q}$ qubits. The primary objective is to utilize physics-inspired deep learning techniques to accurately solve the time evolution of the different physical observables within the quantum system. To accomplish this objective, we embed the necessary physical information into an underlying neural network to effectively tackle the problem. In particular, we impose the hermiticity condition on all physical observables and make use of the principle of least action, guaranteeing the acquisition of the most appropriate counterdiabatic terms based on the underlying physics. The proposed approach offers a dependable alternative to address the CD driving problem, free from the constraints typically encountered in previous methodologies relying on classical numerical approximations. Our method provides a general framework to obtain optimal results from the physical observables relevant to the problem, including the external parameterization in time known as scheduling function, the gauge potential or operator involving the non-adiabatic terms, as well as the temporal evolution of the energy levels of the system, among others. The main applications of this methodology have been the $\mathrm{H_{2}}$ and $\mathrm{LiH}$ molecules, represented by a 2-qubit and 4-qubit systems employing the STO-3G basis. The presented results demonstrate the successful derivation of a desirable decomposition for the non-adiabatic terms, achieved through a linear combination utilizing Pauli operators. This attribute confers significant advantages to its practical implementation within quantum computing algorithms.

This study focuses on the use of model and data fusion for improving the Spalart-Allmaras (SA) closure model for Reynolds-averaged Navier-Stokes solutions of separated flows. In particular, our goal is to develop of models that not-only assimilate sparse experimental data to improve performance in computational models, but also generalize to unseen cases by recovering classical SA behavior. We achieve our goals using data assimilation, namely the Ensemble Kalman Filtering approach (EnKF), to calibrate the coefficients of the SA model for separated flows. A holistic calibration strategy is implemented via a parameterization of the production, diffusion, and destruction terms. This calibration relies on the assimilation of experimental data collected velocity profiles, skin friction, and pressure coefficients for separated flows. Despite using of observational data from a single flow condition around a backward-facing step (BFS), the recalibrated SA model demonstrates generalization to other separated flows, including cases such as the 2D-bump and modified BFS. Significant improvement is observed in the quantities of interest, i.e., skin friction coefficient ($C_f$) and pressure coefficient ($C_p$) for each flow tested. Finally, it is also demonstrated that the newly proposed model recovers SA proficiency for external, unseparated flows, such as flow around a NACA-0012 airfoil without any danger of extrapolation, and that the individually calibrated terms in the SA model are targeted towards specific flow-physics wherein the calibrated production term improves the re-circulation zone while destruction improves the recovery zone.

In this paper, we derive explicit second-order necessary and sufficient optimality conditions of a local minimizer to an optimal control problem for a quasilinear second-order partial differential equation with a piecewise smooth but not differentiable nonlinearity in the leading term. The key argument rests on the analysis of level sets of the state. Specifically, we show that if a function vanishes on the boundary and its the gradient is different from zero on a level set, then this set decomposes into finitely many closed simple curves. Moreover, the level sets depend continuously on the functions defining these sets. We also prove the continuity of the integrals on the level sets. In particular, Green's first identity is shown to be applicable on an open set determined by two functions with nonvanishing gradients. In the second part to this paper, the explicit sufficient second-order conditions will be used to derive error estimates for a finite-element discretization of the control problem.

Next Point-of-Interest (POI) recommendation is a critical task in location-based services that aim to provide personalized suggestions for the user's next destination. Previous works on POI recommendation have laid focused on modeling the user's spatial preference. However, existing works that leverage spatial information are only based on the aggregation of users' previous visited positions, which discourages the model from recommending POIs in novel areas. This trait of position-based methods will harm the model's performance in many situations. Additionally, incorporating sequential information into the user's spatial preference remains a challenge. In this paper, we propose Diff-POI: a Diffusion-based model that samples the user's spatial preference for the next POI recommendation. Inspired by the wide application of diffusion algorithm in sampling from distributions, Diff-POI encodes the user's visiting sequence and spatial character with two tailor-designed graph encoding modules, followed by a diffusion-based sampling strategy to explore the user's spatial visiting trends. We leverage the diffusion process and its reversed form to sample from the posterior distribution and optimized the corresponding score function. We design a joint training and inference framework to optimize and evaluate the proposed Diff-POI. Extensive experiments on four real-world POI recommendation datasets demonstrate the superiority of our Diff-POI over state-of-the-art baseline methods. Further ablation and parameter studies on Diff-POI reveal the functionality and effectiveness of the proposed diffusion-based sampling strategy for addressing the limitations of existing methods.

In this paper, we are interested in constructing a scheme solving compressible Navier--Stokes equations, with desired properties including high order spatial accuracy, conservation, and positivity-preserving of density and internal energy under a standard hyperbolic type CFL constraint on the time step size, e.g., $\Delta t=\mathcal O(\Delta x)$. Strang splitting is used to approximate convection and diffusion operators separately. For the convection part, i.e., the compressible Euler equation, the high order accurate postivity-preserving Runge--Kutta discontinuous Galerkin method can be used. For the diffusion part, the equation of internal energy instead of the total energy is considered, and a first order semi-implicit time discretization is used for the ease of achieving positivity. A suitable interior penalty discontinuous Galerkin method for the stress tensor can ensure the conservation of momentum and total energy for any high order polynomial basis. In particular, positivity can be proven with $\Delta t=\mathcal{O}(\Delta x)$ if the Laplacian operator of internal energy is approximated by the $\mathbb{Q}^k$ spectral element method with $k=1,2,3$. So the full scheme with $\mathbb{Q}^k$ ($k=1,2,3$) basis is conservative and positivity-preserving with $\Delta t=\mathcal{O}(\Delta x)$, which is robust for demanding problems such as solutions with low density and low pressure induced by high-speed shock diffraction. Even though the full scheme is only first order accurate in time, numerical tests indicate that higher order polynomial basis produces much better numerical solutions, e.g., better resolution for capturing the roll-ups during shock reflection.

In this research work, we propose a high-order time adapted scheme for pricing a coupled system of fixed-free boundary constant elasticity of variance (CEV) model on both equidistant and locally refined space-grid. The performance of our method is substantially enhanced to improve irregularities in the model which are both inherent and induced. Furthermore, the system of coupled PDEs is strongly nonlinear and involves several time-dependent coefficients that include the first-order derivative of the early exercise boundary. These coefficients are approximated from a fourth-order analytical approximation which is derived using a regularized square-root function. The semi-discrete equation for the option value and delta sensitivity is obtained from a non-uniform fourth-order compact finite difference scheme. Fifth-order 5(4) Dormand-Prince time integration method is used to solve the coupled system of discrete equations. Enhancing the performance of our proposed method with local mesh refinement and adaptive strategies enables us to obtain highly accurate solution with very coarse space grids, hence reducing computational runtime substantially. We further verify the performance of our methodology as compared with some of the well-known and better-performing existing methods.

In this paper, we propose a Riemannian Acceleration with Preconditioning (RAP) for symmetric eigenvalue problems, which is one of the most important geodesically convex optimization problem on Riemannian manifold, and obtain the acceleration. Firstly, the preconditioning for symmetric eigenvalue problems from the Riemannian manifold viewpoint is discussed. In order to obtain the local geodesic convexity, we develop the leading angle to measure the quality of the preconditioner for symmetric eigenvalue problems. A new Riemannian acceleration, called Locally Optimal Riemannian Accelerated Gradient (LORAG) method, is proposed to overcome the local geodesic convexity for symmetric eigenvalue problems. With similar techniques for RAGD and analysis of local convex optimization in Euclidean space, we analyze the convergence of LORAG. Incorporating the local geodesic convexity of symmetric eigenvalue problems under preconditioning with the LORAG, we propose the Riemannian Acceleration with Preconditioning (RAP) and prove its acceleration. Additionally, when the Schwarz preconditioner, especially the overlapping or non-overlapping domain decomposition method, is applied for elliptic eigenvalue problems, we also obtain the rate of convergence as $1-C\kappa^{-1/2}$, where $C$ is a constant independent of the mesh sizes and the eigenvalue gap, $\kappa=\kappa_{\nu}\lambda_{2}/(\lambda_{2}-\lambda_{1})$, $\kappa_{\nu}$ is the parameter from the stable decomposition, $\lambda_{1}$ and $\lambda_{2}$ are the smallest two eigenvalues of the elliptic operator. Numerical results show the power of Riemannian acceleration and preconditioning.

In this paper we study a resource allocation problem that encodes correlation between items in terms of \conflict and maximizes the minimum utility of the agents under a conflict free allocation. Admittedly, the problem is computationally hard even under stringent restrictions because it encodes a variant of the {\sc Maximum Weight Independent Set} problem which is one of the canonical hard problems in both classical and parameterized complexity. Recently, this subject was explored by Chiarelli et al.~[Algorithmica'22] from the classical complexity perspective to draw the boundary between {\sf NP}-hardness and tractability for a constant number of agents. The problem was shown to be hard even for small constant number of agents and various other restrictions on the underlying graph. Notwithstanding this computational barrier, we notice that there are several parameters that are worth studying: number of agents, number of items, combinatorial structure that defines the conflict among the items, all of which could well be small under specific circumstancs. Our search rules out several parameters (even when taken together) and takes us towards a characterization of families of input instances that are amenable to polynomial time algorithms when the parameters are constant. In addition to this we give a superior $2^{m}|I|^{\Co{O}(1)}$ algorithm for our problem where $m$ denotes the number of items that significantly beats the exhaustive $\Oh(m^{m})$ algorithm by cleverly using ideas from FFT based fast polynomial multiplication; and we identify simple graph classes relevant to our problem's motivation that admit efficient algorithms.

In this paper, we present a discontinuity and cusp capturing physics-informed neural network (PINN) to solve Stokes equations with a piecewise-constant viscosity and singular force along an interface. We first reformulate the governing equations in each fluid domain separately and replace the singular force effect with the traction balance equation between solutions in two sides along the interface. Since the pressure is discontinuous and the velocity has discontinuous derivatives across the interface, we hereby use a network consisting of two fully-connected sub-networks that approximate the pressure and velocity, respectively. The two sub-networks share the same primary coordinate input arguments but with different augmented feature inputs. These two augmented inputs provide the interface information, so we assume that a level set function is given and its zero level set indicates the position of the interface. The pressure sub-network uses an indicator function as an augmented input to capture the function discontinuity, while the velocity sub-network uses a cusp-enforced level set function to capture the derivative discontinuities via the traction balance equation. We perform a series of numerical experiments to solve two- and three-dimensional Stokes interface problems and perform an accuracy comparison with the augmented immersed interface methods in literature. Our results indicate that even a shallow network with a moderate number of neurons and sufficient training data points can achieve prediction accuracy comparable to that of immersed interface methods.