Despite decades of practice, finite-size errors in many widely used electronic structure theories for periodic systems remain poorly understood. For periodic systems using a general Monkhorst-Pack grid, there has been no comprehensive and rigorous analysis of the finite-size error in the Hartree-Fock theory (HF) and the second order M{\o}ller-Plesset perturbation theory (MP2), which are the simplest wavefunction based method, and the simplest post-Hartree-Fock method, respectively. Such calculations can be viewed as a multi-dimensional integral discretized with certain trapezoidal rules. Due to the Coulomb singularity, the integrand has many points of discontinuity in general, and standard error analysis based on the Euler-Maclaurin formula gives overly pessimistic results. The lack of analytic understanding of finite-size errors also impedes the development of effective finite-size correction schemes. We propose a unified analysis to obtain sharp convergence rates of finite-size errors for the periodic HF and MP2 theories. Our main technical advancement is a generalization of the result of [Lyness, 1976] for obtaining sharp convergence rates of the trapezoidal rule for a class of non-smooth integrands. Our result is applicable to three-dimensional bulk systems as well as low dimensional systems (such as nanowires and 2D materials). Our unified analysis also allows us to prove the effectiveness of the Madelung-constant correction to the Fock exchange energy, and the effectiveness of a recently proposed staggered mesh method for periodic MP2 calculations [Xing, Li, Lin, J. Chem. Theory Comput. 2021]. Our analysis connects the effectiveness of the staggered mesh method with integrands with removable singularities, and suggests a new staggered mesh method for reducing finite-size errors of periodic HF calculations.
相關內容
We address the numerical treatment of source terms in algebraic flux correction schemes for steady convection-diffusion-reaction (CDR) equations. The proposed algorithm constrains a continuous piecewise-linear finite element approximation using a monolithic convex limiting (MCL) strategy. Failure to discretize the convective derivatives and source terms in a compatible manner produces spurious ripples, e.g., in regions where the coefficients of the continuous problem are constant and the exact solution is linear. We cure this deficiency by incorporating source term components into the fluxes and intermediate states of the MCL procedure. The design of our new limiter is motivated by the desire to preserve simple steady-state equilibria exactly, as in well-balanced schemes for the shallow water equations. The results of our numerical experiments for two-dimensional CDR problems illustrate potential benefits of well-balanced flux limiting in the scalar case.
The theory of generalized locally Toeplitz (GLT) sequences is a powerful apparatus for computing the asymptotic spectral distribution of matrices $A_n$ arising from numerical discretizations of differential equations. Indeed, when the mesh fineness parameter $n$ tends to infinity, these matrices $A_n$ give rise to a sequence $\{A_n\}_n$, which often turns out to be a GLT sequence. In this paper, we extend the theory of GLT sequences in several directions: we show that every GLT sequence enjoys a normal form, we identify the spectral symbol of every GLT sequence formed by normal matrices, and we prove that, for every GLT sequence $\{A_n\}_n$ formed by normal matrices and every continuous function $f:\mathbb C\to\mathbb C$, the sequence $\{f(A_n)\}_n$ is again a GLT sequence whose spectral symbol is $f(\kappa)$, where $\kappa$ is the spectral symbol of $\{A_n\}_n$. In addition, using the theory of GLT sequences, we prove a spectral distribution result for perturbed normal matrices.
It is known that standard stochastic Galerkin methods encounter challenges when solving partial differential equations with high-dimensional random inputs, which are typically caused by the large number of stochastic basis functions required. It becomes crucial to properly choose effective basis functions, such that the dimension of the stochastic approximation space can be reduced. In this work, we focus on the stochastic Galerkin approximation associated with generalized polynomial chaos (gPC), and explore the gPC expansion based on the analysis of variance (ANOVA) decomposition. A concise form of the gPC expansion is presented for each component function of the ANOVA expansion, and an adaptive ANOVA procedure is proposed to construct the overall stochastic Galerkin system. Numerical results demonstrate the efficiency of our proposed adaptive ANOVA stochastic Galerkin method for both diffusion and Helmholtz problems.
We establish optimal error bounds on time-splitting methods for the nonlinear Schr\"odinger equation with low regularity potential and typical power-type nonlinearity $ f(\rho) = \rho^\sigma $, where $ \rho:=|\psi|^2 $ is the density with $ \psi $ the wave function and $ \sigma > 0 $ the exponent of the nonlinearity. For the first-order Lie-Trotter time-splitting method, optimal $ L^2 $-norm error bound is proved for $L^\infty$-potential and $ \sigma > 0 $, and optimal $H^1$-norm error bound is obtained for $ W^{1, 4} $-potential and $ \sigma \geq 1/2 $. For the second-order Strang time-splitting method, optimal $ L^2 $-norm error bound is established for $H^2$-potential and $ \sigma \geq 1 $, and optimal $H^1$-norm error bound is proved for $H^3$-potential and $ \sigma \geq 3/2 $ (or $\sigma = 1$). Compared to those error estimates of time-splitting methods in the literature, our optimal error bounds either improve the convergence rates under the same regularity assumptions or significantly relax the regularity requirements on potential and nonlinearity for optimal convergence orders. A key ingredient in our proof is to adopt a new technique called \textit{regularity compensation oscillation} (RCO), where low frequency modes are analyzed by phase cancellation, and high frequency modes are estimated by regularity of the solution. Extensive numerical results are reported to confirm our error estimates and to demonstrate that they are sharp.
We present a Bayesian method for multivariate changepoint detection that allows for simultaneous inference on the location of a changepoint and the coefficients of a logistic regression model for distinguishing pre-changepoint data from post-changepoint data. In contrast to many methods for multivariate changepoint detection, the proposed method is applicable to data of mixed type and avoids strict assumptions regarding the distribution of the data and the nature of the change. The regression coefficients provide an interpretable description of a potentially complex change. For posterior inference, the model admits a simple Gibbs sampling algorithm based on P\'olya-gamma data augmentation. We establish conditions under which the proposed method is guaranteed to recover the true underlying changepoint. As a testing ground for our method, we consider the problem of detecting topological changes in time series of images. We demonstrate that the proposed method, combined with a novel topological feature embedding, performs well on both simulated and real image data.
By using the stochastic particle method, the truncated Euler-Maruyama (TEM) method is proposed for numerically solving McKean-Vlasov stochastic differential equations (MV-SDEs), possibly with both drift and diffusion coefficients having super-linear growth in the state variable. Firstly, the result of the propagation of chaos in the L^q (q\geq 2) sense is obtained under general assumptions. Then, the standard 1/2-order strong convergence rate in the L^q sense of the proposed method corresponding to the particle system is derived by utilizing the stopping time analysis technique. Furthermore, long-time dynamical properties of MV-SDEs, including the moment boundedness, stability, and the existence and uniqueness of the invariant probability measure, can be numerically realized by the TEM method. Additionally, it is proven that the numerical invariant measure converges to the underlying one of MV-SDEs in the L^2-Wasserstein metric. Finally, the conclusions obtained in this paper are verified through examples and numerical simulations.
The homogenization of elliptic divergence-type fourth-order operators with periodic coefficients is studied in a (periodic) domain. The aim is to find an operator with constant coefficients and represent the equation through a perturbation around this operator. The resolvent is found as $L^2 \to L^2$ operator using the Neumann series for the periodic fundamental solution of biharmonic operator. Results are based on some auxiliary Lemmas suggested by Bensoussan in 1986, Zhikov in 1991, Yu. Grabovsky and G. Milton in 1998, Pastukhova in 2016. Operators of the type considered in the paper appear in the study of the elastic properties of thin plates. The choice of the operator with constant coefficients is discussed separately and chosen in an optimal way w.r.t. the spectral radius and convergence of the Neumann series and uses the known bounds for ''homogenized'' coefficients. Similar ideas are usually applied for the construction of preconditioners for iterative solvers for finite dimensional problems resulting from discretized PDEs. The method presented is similar to Cholesky factorization transferred to elliptic operators (as in references mentioned above). Furthermore, the method can be applied to non-linear problems.
We propose a finite difference scheme for the numerical solution of a two-dimensional singularly perturbed convection-diffusion partial differential equation whose solution features interacting boundary and interior layers, the latter due to discontinuities in source term. The problem is posed on the unit square. The second derivative is multiplied by a singular perturbation parameter, $\epsilon$, while the nature of the first derivative term is such that flow is aligned with a boundary. These two facts mean that solutions tend to exhibit layers of both exponential and characteristic type. We solve the problem using a finite difference method, specially adapted to the discontinuities, and applied on a piecewise-uniform (Shishkin). We prove that that the computed solution converges to the true one at a rate that is independent of the perturbation parameter, and is nearly first-order. We present numerical results that verify that these results are sharp.
We introduce in this paper the numerical analysis of high order both in time and space Lagrange-Galerkin methods for the conservative formulation of the advection-diffusion equation. As time discretization scheme we consider the Backward Differentiation Formulas up to order $q=5$. The development and analysis of the methods are performed in the framework of time evolving finite elements presented in C. M. Elliot and T. Ranner, IMA Journal of Numerical Analysis \textbf{41}, 1696-1845 (2021). The error estimates show through their dependence on the parameters of the equation the existence of different regimes in the behavior of the numerical solution; namely, in the diffusive regime, that is, when the diffusion parameter $\mu$ is large, the error is $O(h^{k+1}+\Delta t^{q})$, whereas in the advective regime, $\mu \ll 1$, the convergence is $O(\min (h^{k},\frac{h^{k+1} }{\Delta t})+\Delta t^{q})$. It is worth remarking that the error constant does not have exponential $\mu ^{-1}$ dependence.
We introduce a novel sampler called the energy based diffusion generator for generating samples from arbitrary target distributions. The sampling model employs a structure similar to a variational autoencoder, utilizing a decoder to transform latent variables from a simple distribution into random variables approximating the target distribution, and we design an encoder based on the diffusion model. Leveraging the powerful modeling capacity of the diffusion model for complex distributions, we can obtain an accurate variational estimate of the Kullback-Leibler divergence between the distributions of the generated samples and the target. Moreover, we propose a decoder based on generalized Hamiltonian dynamics to further enhance sampling performance. Through empirical evaluation, we demonstrate the effectiveness of our method across various complex distribution functions, showcasing its superiority compared to existing methods.
注冊地址： 北京市海淀區羊坊店路18號2幢3層301-191