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Given a target distribution $\mu \propto e^{-\mathcal{H}}$ to sample from with Hamiltonian $\mathcal{H}$, in this paper we propose and analyze new Metropolis-Hastings sampling algorithms that target an alternative distribution $\mu^f_{1,\alpha,c} \propto e^{-\mathcal{H}^{f}_{1,\alpha,c}}$, where $\mathcal{H}^{f}_{1,\alpha,c}$ is a landscape-modified Hamiltonian which we introduce explicitly. The advantage of the Metropolis dynamics which targets $\pi^f_{1,\alpha,c}$ is that it enjoys reduced critical height described by the threshold parameter $c$, function $f$, and a penalty parameter $\alpha \geq 0$ that controls the state-dependent effect. First, we investigate the case of fixed $\alpha$ and propose a self-normalized estimator that corrects for the bias of sampling and prove asymptotic convergence results and Chernoff-type bound of the proposed estimator. Next, we consider the case of annealing the penalty parameter $\alpha$. We prove strong ergodicity and bounds on the total variation mixing time of the resulting non-homogeneous chain subject to appropriate assumptions on the decay of $\alpha$. We illustrate the proposed algorithms by comparing their mixing times with the original Metropolis dynamics on statistical physics models including the ferromagnetic Ising model on the hypercube or the complete graph and the $q$-state Potts model on the two-dimensional torus. In these cases, the mixing times of the classical Glauber dynamics are at least exponential in the system size as the critical height grows at least linearly with the size, while the proposed annealing algorithm, with appropriate choice of $f$, $c$, and annealing schedule on $\alpha$, mixes rapidly with at most polynomial dependence on the size. The crux of the proof harnesses on the important observation that the reduced critical height can be bounded independently of the size that gives rise to rapid mixing.

In this paper, we mainly focus on solving high-dimensional stochastic Hamiltonian systems with boundary condition, and propose a novel method from the view of the stochastic control. In order to obtain the approximated solution of the Hamiltonian system, we first introduce a corresponding stochastic optimal control problem such that the Hamiltonian system of control problem is exactly what we need to solve, then develop two different algorithms suitable for different cases of the control problem and approximate the stochastic control via deep neural networks. From the numerical results, comparing with the Deep FBSDE method which was developed previously from the view of solving FBSDEs, the novel algorithms converge faster, which means that they require fewer training steps, and demonstrate more stable convergences for different Hamiltonian systems.

In this paper we discuss the numerical solution on a simple 2D domain of the Helmoltz equation with mixed boundary conditions. The so called radiation problem depends on the wavenumber constant parameter k and it is inspired here by medical applications, where a transducer emits a pulse at a given frequency. This problem has been successfully solved in the past with the classical Finite Element Method (FEM) for relative small values of k. But in modern applications the values of k can be of order of thousands and FEM faces up several numerical difficulties. To overcome these difficulties we solve the radiation problem using the Isogeometric Analysis (IgA), a kind of generalization of FEM. Starting with the variational formulation of the radiation problem, we show with details how to apply the isogeometric approach in order to compute the coefficients of the approximated solution of radiation problem in terms of the B-spline basis functions. Our implementation of IgA using GeoPDEs software shows that isogeometric approach is superior than FEM, since it is able to reduce substantially the pollution error, especially for high values of k, producing additionally smoother solutions which depend on less degrees of freedom.

We generalize the transformations and duality found in incommensurate 2D systems between real space, configuration space, momentum space, and reciprocal space to study electronic observables of incommensurate bilayers in the tight-binding framework using a wide class of applicable Hamiltonians. We then apply this generalization to obtain the effects of mechanical relaxation on nearly aligned materials in momentum space, which produce in-plane incommensurate scattering. The relaxation scattering is long-ranged in this case, which likewise changes the momentum space numerical scheme convergence rate. We study this convergence theoretically, and perform a numerical study on twisted bilayer graphene at small angles with mechanical relaxation.

We present a principled approach for designing stochastic Newton methods for solving finite sum optimization problems. Our approach has two steps. First, we re-write the stationarity conditions as a system of nonlinear equations that associates each data point to a new row. Second, we apply a Subsampled Newton Raphson method to solve this system of nonlinear equations. Using our approach, we develop a new Stochastic Average Newton (SAN) method, which is incremental by design, in that it requires only a single data point per iteration. It is also cheap to implement when solving regularized generalized linear models, with a cost per iteration of the order of the number of the parameters. We show through extensive numerical experiments that SAN requires no knowledge about the problem, neither parameter tuning, while remaining competitive as compared to classical variance reduced gradient methods (e.g. SAG and SVRG), incremental Newton and quasi-Newton methods (e.g. SNM, IQN).

In this work, we investigate the recovery of a parameter in a diffusion process given by the order of derivation in time for a class of diffusion type equations, including both classical and time-fractional diffusion equations, from the flux measurement observed at one point on the boundary. The mathematical model for time-fractional diffusion equations involves a Djrbashian-Caputo fractional derivative in time. We prove a uniqueness result in an unknown medium (e.g., diffusion coefficients, obstacle, initial condition and source), i.e., the recovery of the order of derivation in a diffusion process having several pieces of unknown information. The proof relies on the analyticity of the solution at large time, asymptotic decay behavior, strong maximum principle of the elliptic problem and suitable application of the Hopf lemma. Further we provide an easy-to-implement reconstruction algorithm based on a nonlinear least-squares formulation, and several numerical experiments are presented to complement the theoretical analysis.

Numerical models of weather and climate critically depend on long-term stability of integrators for systems of hyperbolic conservation laws. While such stability is often obtained from (physical or numerical) dissipation terms, physical fidelity of such simulations also depends on properly preserving conserved quantities, such as energy, of the system. To address this apparent paradox, we develop a variational integrator for the shallow water equations that conserves energy, but dissipates potential enstrophy. Our approach follows the continuous selective decay framework [F. Gay-Balmaz and D. Holm. Selective decay by Casimir dissipation in inviscid fluids. Nonlinearity, 26(2):495, 2013], which enables dissipating an otherwise conserved quantity while conserving the total energy. We use this in combination with the variational discretization method [D. Pavlov, P. Mullen, Y. Tong, E. Kanso, J. Marsden and M. Desbrun. Structure-preserving discretization of incompressible fluids. Physica D: Nonlinear Phenomena, 240(6):443-458, 2011] to obtain a discrete selective decay framework. This is applied to the shallow water equations, both in the plane and on the sphere, to dissipate the potential enstrophy. The resulting scheme significantly improves the quality of the approximate solutions, enabling long-term integrations to be carried out.

A finite element analysis of a Dirichlet boundary control problem governed by the linear parabolic equation is presented in this article. The Dirichlet control is considered in a closed and convex subset of the energy space $H^1(\Omega \times(0,T)).$ We prove well-posedness and discuss some regularity results for the control problem. We derive the optimality system for the optimal control problem. The first order necessary optimality condition results in a simplified Signorini type problem for control variable. The space discretization of the state variable is done using conforming finite elements, whereas the time discretization is based on discontinuous Galerkin methods. To discretize the control we use the conforming prismatic Lagrange finite elements. We derive an optimal order of convergence of error in control, state, and adjoint state. The theoretical results are corroborated by some numerical tests.

Recently, the information-theoretical framework has been proven to be able to obtain non-vacuous generalization bounds for large models trained by Stochastic Gradient Langevin Dynamics (SGLD) with isotropic noise. In this paper, we optimize the information-theoretical generalization bound by manipulating the noise structure in SGLD. We prove that with constraint to guarantee low empirical risk, the optimal noise covariance is the square root of the expected gradient covariance if both the prior and the posterior are jointly optimized. This validates that the optimal noise is quite close to the empirical gradient covariance. Technically, we develop a new information-theoretical bound that enables such an optimization analysis. We then apply matrix analysis to derive the form of optimal noise covariance. Presented constraint and results are validated by the empirical observations.

When approximating the expectation of a functional of a stochastic process, the efficiency and performance of deterministic quadrature methods, such as sparse grid quadrature and quasi-Monte Carlo (QMC) methods, may critically depend on the regularity of the integrand. To overcome this issue and reveal the available regularity, we consider cases in which analytic smoothing cannot be performed, and introduce a novel numerical smoothing approach by combining a root finding algorithm with one-dimensional integration with respect to a single well-selected variable. We prove that under appropriate conditions, the resulting function of the remaining variables is a highly smooth function, potentially affording the improved efficiency of adaptive sparse grid quadrature (ASGQ) and QMC methods, particularly when combined with hierarchical transformations (i.e., Brownian bridge and Richardson extrapolation on the weak error). This approach facilitates the effective treatment of high dimensionality. Our study is motivated by option pricing problems, and our focus is on dynamics where the discretization of the asset price is necessary. Based on our analysis and numerical experiments, we show the advantages of combining numerical smoothing with the ASGQ and QMC methods over ASGQ and QMC methods without smoothing and the Monte Carlo approach.