We propose a staggered mesh method for correlation energy calculations of periodic systems under the random phase approximation (RPA), which generalizes the recently developed staggered mesh method for periodic second order M{\o}ller-Plesset perturbation theory (MP2) calculations [Xing, Li, Lin, JCTC 2021]. Compared to standard RPA calculations, the staggered mesh method introduces negligible additional computational cost. It avoids a significant portion of the finite-size error, and can be asymptotically advantageous for quasi-1D systems and certain quasi-2D and 3D systems with high symmetries. We demonstrate the applicability of the method using two different formalisms: the direct ring coupled cluster doubles (drCCD) theory, and the adiabatic-connection (AC) fluctuation-dissipation theory. In the drCCD formalism, the second order screened exchange (SOSEX) correction can also be readily obtained using the staggered mesh method. In the AC formalism, the staggered mesh method naturally avoids the need of performing "head/wing" corrections to the dielectric operator. The effectiveness of the staggered mesh method for insulating systems is theoretically justified by investigating the finite-size error of each individual perturbative term in the RPA correlation energy, expanded as an infinite series of terms associated with ring diagrams. As a side contribution, our analysis provides a proof that the finite-size error of each perturbative term of standard RPA and SOSEX calculations scales as $\mathcal{O}(N_{\mathbf{k}}^{-1})$, where $N_{\mathbf{k}}$ is the number of grid points in a Monkhorst-Pack mesh.
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We introduce and analyze various Regularized Combined Field Integral Equations (CFIER) formulations of time-harmonic Navier equations in media with piece-wise constant material properties. These formulations can be derived systematically starting from suitable coercive approximations of Dirichlet-to-Neumann operators (DtN), and we present a periodic pseudodifferential calculus framework within which the well posedness of CIER formulations can be established. We also use the DtN approximations to derive and analyze Optimized Schwarz (OS) methods for the solution of elastodynamics transmission problems. The pseudodifferential calculus we develop in this paper relies on careful singularity splittings of the kernels of Navier boundary integral operators which is also the basis of high-order Nystr\"om quadratures for their discretizations. Based on these high-order discretizations we investigate the rate of convergence of iterative solvers applied to CFIER and OS formulations of scattering and transmission problems. We present a variety of numerical results that illustrate that the CFIER methodology leads to important computational savings over the classical CFIE one, whenever iterative solvers are used for the solution of the ensuing discretized boundary integral equations. Finally, we show that the OS methods are competitive in the high-frequency high-contrast regime.
In this work, we introduce a novel approach to formulating an artificial viscosity for shock capturing in nonlinear hyperbolic systems by utilizing the property that the solutions of hyperbolic conservation laws are not reversible in time in the vicinity of shocks. The proposed approach does not require any additional governing equations or a priori knowledge of the hyperbolic system in question, is independent of the mesh and approximation order, and requires the use of only one tunable parameter. The primary novelty is that the resulting artificial viscosity is unique for each component of the conservation law which is advantageous for systems in which some components exhibit discontinuities while others do not. The efficacy of the method is shown in numerical experiments of multi-dimensional hyperbolic conservation laws such as nonlinear transport, Euler equations, and ideal magnetohydrodynamics using a high-order discontinuous spectral element method on unstructured grids.
This paper makes the first attempt to apply newly developed upwind GFDM for the meshless solution of two-phase porous flow equations. In the presented method, node cloud is used to flexibly discretize the computational domain, instead of complicated mesh generation. Combining with moving least square approximation and local Taylor expansion, spatial derivatives of oil-phase pressure at a node are approximated by generalized difference operators in the local influence domain of the node. By introducing the first-order upwind scheme of phase relative permeability, and combining the discrete boundary conditions, fully-implicit GFDM-based nonlinear discrete equations of the immiscible two-phase porous flow are obtained and solved by the nonlinear solver based on the Newton iteration method with the automatic differentiation, to avoid the additional computational cost and possible computational instability caused by sequentially coupled scheme. Two numerical examples are implemented to test the computational performances of the presented method. Detailed error analysis finds the two sources of the calculation error, roughly studies the convergence order thus find that the low-order error of GFDM makes the convergence order of GFDM lower than that of FDM when node spacing is small, and points out the significant effect of the symmetry or uniformity of the node collocation in the node influence domain on the accuracy of generalized difference operators, and the radius of the node influence domain should be small to achieve high calculation accuracy, which is a significant difference between the studied hyperbolic two-phase porous flow problem and the elliptic problems when GFDM is applied.
In this article we suggest two discretization methods based on isogeometric analysis (IGA) for planar linear elasticity. On the one hand, we apply the well-known ansatz of weakly imposed symmetry for the stress tensor and obtain a well-posed mixed formulation. Such modified mixed problems have been already studied by different authors. But we concentrate on the exploitation of IGA results to handle also curved boundary geometries. On the other hand, we consider the more complicated situation of strong symmetry, i.e. we discretize the mixed weak form determined by the so-called Hellinger-Reissner variational principle. We show the existence of suitable approximate fields leading to an inf-sup stable saddle-point problem. For both discretization approaches we prove convergence statements and in case of weak symmetry we illustrate the approximation behavior by means of several numerical experiments.
We study the numerical approximation by space-time finite element methods of a multi-physics system coupling hyperbolic elastodynamics with parabolic transport and modelling poro- and thermoelasticity. The equations are rewritten as a first-order system in time. Discretizations by continuous Galerkin methods in space and time with inf-sup stable pairs of finite elements for the spatial approximation of the unknowns are investigated. Optimal order error estimates of energy-type are proven. Superconvergence at the time nodes is addressed briefly. The error analysis can be extended to discontinuous and enriched Galerkin space discretizations. The error estimates are confirmed by numerical experiments.
Multigrid is a powerful solver for large-scale linear systems arising from discretized partial differential equations. The convergence theory of multigrid methods for symmetric positive definite problems has been well developed over the past decades, while, for nonsymmetric problems, such theory is still not mature. As a foundation for multigrid analysis, two-grid convergence theory plays an important role in motivating multigrid algorithms. Regarding two-grid methods for nonsymmetric problems, most previous works focus on the spectral radius of iteration matrix or rely on convergence measures that are typically difficult to compute in practice. Moreover, the existing results are confined to two-grid methods with exact solution of the coarse-grid system. In this paper, we analyze the convergence of a two-grid method for nonsymmetric positive definite problems (e.g., linear systems arising from the discretizations of convection-diffusion equations). In the case of exact coarse solver, we establish an elegant identity for characterizing two-grid convergence factor, which is measured by a smoother-induced norm. The identity can be conveniently used to derive a class of optimal restriction operators and analyze how the convergence factor is influenced by restriction. More generally, we present some convergence estimates for an inexact variant of the two-grid method, in which both linear and nonlinear coarse solvers are considered.
A High-dimensional and sparse (HiDS) matrix is frequently encountered in a big data-related application like an e-commerce system or a social network services system. To perform highly accurate representation learning on it is of great significance owing to the great desire of extracting latent knowledge and patterns from it. Latent factor analysis (LFA), which represents an HiDS matrix by learning the low-rank embeddings based on its observed entries only, is one of the most effective and efficient approaches to this issue. However, most existing LFA-based models perform such embeddings on a HiDS matrix directly without exploiting its hidden graph structures, thereby resulting in accuracy loss. To address this issue, this paper proposes a graph-incorporated latent factor analysis (GLFA) model. It adopts two-fold ideas: 1) a graph is constructed for identifying the hidden high-order interaction (HOI) among nodes described by an HiDS matrix, and 2) a recurrent LFA structure is carefully designed with the incorporation of HOI, thereby improving the representa-tion learning ability of a resultant model. Experimental results on three real-world datasets demonstrate that GLFA outperforms six state-of-the-art models in predicting the missing data of an HiDS matrix, which evidently supports its strong representation learning ability to HiDS data.
Cyclic motions are fundamental patterns in robotic applications including industrial manipulation and legged robot locomotion. This paper proposes an approach for the online modulation of cyclic motions in robotic applications. For this purpose, we present an integrated programmable Central Pattern Generator (CPG) for the online generation of the reference joint trajectory of a robotic system out of a library of desired periodic motions. The reference trajectory is then followed by the lower-level controller of the robot. The proposed CPG generates a smooth reference joint trajectory convergence to the desired one while preserving the position and velocity joint limits of the robot. The integrated programmable CPG consists of one novel bounded output programmable oscillator. We design the programmable oscillator for encoding the desired multidimensional periodic trajectory as a stable limit cycle. We also use the state transformation method to ensure that the oscillator's output and its first-time derivative preserve the joint position and velocity limits of the robot. With the help of Lyapunov-based arguments, We prove that the proposed CPG provides the global stability and convergence of the desired trajectory. The effectiveness of the proposed integrated CPG for trajectory generation is shown in a passive rehabilitation scenario on the Kuka iiwa robot arm, and also in a walking simulation on a seven-link bipedal robot.
Statistical-Computational Trade-offs in Tensor PCA and Related Problems via Communication Complexity
Tensor PCA is a stylized statistical inference problem introduced by Montanari and Richard to study the computational difficulty of estimating an unknown parameter from higher-order moment tensors. Unlike its matrix counterpart, Tensor PCA exhibits a statistical-computational gap, i.e., a sample size regime where the problem is information-theoretically solvable but conjectured to be computationally hard. This paper derives computational lower bounds on the run-time of memory bounded algorithms for Tensor PCA using communication complexity. These lower bounds specify a trade-off among the number of passes through the data sample, the sample size, and the memory required by any algorithm that successfully solves Tensor PCA. While the lower bounds do not rule out polynomial-time algorithms, they do imply that many commonly-used algorithms, such as gradient descent and power method, must have a higher iteration count when the sample size is not large enough. Similar lower bounds are obtained for Non-Gaussian Component Analysis, a family of statistical estimation problems in which low-order moment tensors carry no information about the unknown parameter. Finally, stronger lower bounds are obtained for an asymmetric variant of Tensor PCA and related statistical estimation problems. These results explain why many estimators for these problems use a memory state that is significantly larger than the effective dimensionality of the parameter of interest.
We introduce a fast solver for the phase field crystal (PFC) and functionalized Cahn-Hilliard (FCH) equations with periodic boundary conditions on a rectangular domain that features the preconditioned Nesterov accelerated gradient descent (PAGD) method. We discretize these problems with a Fourier collocation method in space, and employ various second-order schemes in time. We observe a significant speedup with this solver when compared to the preconditioned gradient descent (PGD) method. With the PAGD solver, fully implicit, second-order-in-time schemes are not only feasible to solve the PFC and FCH equations, but also do so more efficiently than some semi-implicit schemes in some cases where accuracy issues are taken into account. Benchmark computations of five different schemes for the PFC and FCH equations are conducted and the results indicate that, for the FCH experiments, the fully implicit schemes (midpoint rule and BDF2 equipped with the PAGD as a nonlinear time marching solver) perform better than their IMEX versions in terms of computational cost needed to achieve a certain precision. For the PFC, the results are not as conclusive as in the FCH experiments, which, we believe, is due to the fact that the nonlinearity in the PFC is milder nature compared to the FCH equation. We also discuss some practical matters in applying the PAGD. We introduce an averaged Newton preconditioner and a sweeping-friction strategy as heuristic ways to choose good preconditioner parameters. The sweeping-friction strategy exhibits almost as good a performance as the case of the best manually tuned parameters.
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