One-dimensional Model Problem Research Articles

A finite volume approximations for one nonlinear and nonlocal integrodifferential equations

In this paper, the error analysis of the Petrov–Galerkin finite volume element method (FVEM) is investigated for a nonlinear parabolic integro-differential equation that arises in the mathematical modeling of the penetration of a magnetic field into a substance, accounting for temperature-dependent changes in electrical conductivity. Starting from Maxwell’s equations, we derive a one-dimensional model problem, which forms the basis of our analysis. Our main goal is to develop a general framework for obtaining finite volume element approximations and to study the error analysis. For simplicity, we consider only the lowest-order (linear and L-splines) finite volume elements. The novel contribution lies in the application of FVEM to this problem, leading to the establishment of an unconditionally stable numerical scheme and the derivation of optimal error estimates in the L∞(L2(Ω)) and L2(H01(Ω)) norms for both semi-discrete and linearized backward Euler fully-discrete schemes, using a generalized projection method that carefully manages the nonlinear terms. Lastly, numerical experiments are provided to support the theoretical conclusions.

Flow and deformation due to periodic loading in a soft porous material

Soft porous materials, such as biological tissues and soils, are exposed to periodic deformations in a variety of natural and industrial contexts. The detailed flow and mechanics of these deformations have not yet been systematically investigated. Here, we fill this gap by identifying and exploring the complete parameter space associated with periodic deformations in the context of a one-dimensional model problem. We use large-deformation poroelasticity to consider a wide range of loading periods and amplitudes. We identify two distinct mechanical regimes, distinguished by whether the loading period is slow or fast relative to the characteristic poroelastic timescale. We develop analytical solutions for slow loading at any amplitude and for infinitesimal amplitude at any period. We use these analytical solutions and a full numerical solution to explore the localisation of the deformation near the permeable boundary as the period decreases and the emergence of nonlinear effects as the amplitude increases. We show that large deformations lead to asymmetry between the loading and unloading phases of each cycle in terms of the distributions of porosity and fluid flux.

Analytical and numerical relaxation results for models in soil mechanics

A variational model of pressure-dependent plasticity employing a time-incremental setting is introduced. A novel formulation of the dissipation potential allows one to construct the condensed energy in a variationally consistent manner. For a one-dimensional model problem, an explicit expression for the quasiconvex envelope can be found which turns out to be essentially independent of the original pressure-dependent yield surface. The model problem can be extended to higher dimensions in an empirical manner. Numerical simulation exhibits well-posed behavior showing mesh-independent results.

Augmenting covariance estimation for ensemble-based data assimilation in multiple-query scenarios

We present and assess a method to reduce the computational cost of performing ensemble-based data assimilation (DA) for reacting flows in multiple-query scenarios, i.e. scenarios where multiple simulations are performed on systems with similar underlying dynamics. The accuracy of the DA, which depends on the accuracy of the sample covariance, improves with the ensemble size, but results in a commensurate increase to computational cost. To reduce the ensemble size while maintaining accurate covariance, we propose a data-driven approach to augment the covariance based on the statistical behaviour learned from previous model evaluations. We assess our augmentation method using one-dimensional model problems and a two-dimensional synthetic reacting flow problem. We show in all these cases that ensemble size, and thus computational cost, may be reduced by a factor of three to four while maintaining accuracy.

Bayesian Inversion with Open-Source Codes for Various One-Dimensional Model Problems in Computational Mechanics

The complexity of many problems in computational mechanics calls for reliable programming codes and accurate simulation systems. Typically, simulation responses strongly depend on material and model parameters, where one distinguishes between backward and forward models. Providing reliable information for the material/model parameters, enables us to calibrate the forward model (e.g., a system of PDEs). Markov chain Monte Carlo methods are efficient computational techniques to estimate the posterior density of the parameters. In the present study, we employ Bayesian inversion for several mechanical problems and study its applicability to enhance the model accuracy. Seven different boundary value problems in coupled multi-field (and multi-physics) systems are presented. To provide a comprehensive study, both rate-dependent and rate-independent equations are considered. Moreover, open source codes (https://doi.org/10.5281/zenodo.6451942) are provided, constituting a convenient platform for future developments for, e.g., multi-field coupled problems. The developed package is written in MATLAB and provides useful information about mechanical model problems and the backward Bayesian inversion setting.

Bayesian inversion with open-source codes for various one-dimensional model problems in computational mechanics

Bayesian inversion with open-source codes for various one-dimensional model problems in computational mechanics

Moving boundary truncated grid method for electronic nonadiabatic dynamics.

The moving boundary truncated grid method is developed to study the wave packet dynamics of electronic nonadiabatic transitions between a pair of diabatic potential energy surfaces. The coupled time-dependent Schrödinger equations (TDSEs) in the diabatic representation are integrated using adaptive truncated grids for both the surfaces. As time evolves, a variable number of grid points fixed in space are activated and deactivated without any advance information of the wave packet dynamics. Essential features of the truncated grid method are first illustrated through applications to three one-dimensional model problems, including the systems of single avoided crossing, dual avoided crossing, and extended coupling region with reflection. As a demonstration for chemical applications, the truncated grid method is then employed to study the dynamics of photoisomerization of retinal in rhodopsin described by a two-electronic-state two-dimensional model. To demonstrate the capability of the truncated grid method to deal with the electronic nonadiabatic problem in high dimensionality, we consider a multidimensional electronic nonadiabatic system in two, three, and four dimensions. The results indicate that the correct grid points are automatically activated to capture the growth and decay of the wave packets on both of the surfaces. Therefore, the truncated grid method greatly decreases the computational effort to integrate the coupled TDSEs for multidimensional electronic nonadiabatic systems.

Split representation of adaptively compressed polarizability operator

The polarizability operator plays a central role in density functional perturbation theory and other perturbative treatment of first principle electronic structure theories. The cost of computing the polarizability operator generally scales as $${\mathcal {O}}(N_{e}^4)$$ where $$N_e$$ is the number of electrons in the system. The recently developed adaptively compressed polarizability operator (ACP) formulation [L. Lin, Z. Xu and L. Ying, Multiscale Model. Simul. 2017] reduces such complexity to $${\mathcal {O}}(N_{e}^3)$$ in the context of phonon calculations with a large basis set for the first time, and demonstrates its effectiveness for model problems. In this paper, we improve the performance of the ACP formulation by splitting the polarizability into a near singular component that is statically compressed, and a smooth component that is adaptively compressed. The new split representation maintains the $${\mathcal {O}}(N_e^3)$$ complexity, and accelerates nearly all components of the ACP formulation, including Chebyshev interpolation of energy levels, iterative solution of Sternheimer equations, and convergence of the Dyson equations. For simulation of real materials, we discuss how to incorporate nonlocal pseudopotentials and finite temperature effects. We demonstrate the effectiveness of our method using one-dimensional model problem in insulating and metallic regimes, as well as its accuracy for real molecules and solids.

Consistent coupling algorithms for coupled core-edge simulations of plasma turbulence

Two schemes for coupling gyrokinetic simulations of microturbulence in tokamaks are proposed. The first scheme is based on an additive Schwarz domain decomposition. We show that, because the goal of turbulence is long-time averages of the dynamics rather than temporal accuracy, the iteration to self-consistency across domains, which is typically required by Schwarz schemes, can be avoided, thereby accelerating the computation. Second, we propose a coupling scheme that relies entirely on the addition of source terms, leaving the boundary conditions arbitrary. The practical motivations for such a scheme are discussed, and forms of the source terms that ensure consistency and stability are derived. The schemes are tested on a nonlinear, one-dimensional model problem, and the first scheme is further tested on the Hasegawa–Wakatani model.

Efficient Parallel-in-Time Solution of Time-Periodic Problems Using a MultiHarmonic Coarse Grid Correction

This paper presents a highly parallelizable parallel-in-time algorithm for efficient solution of nonlinear time-periodic problems. It is based on the time-periodic extension of the parareal method, known to accelerate sequential computations via parallelization on the fine grid. The proposed approach reduces the complexity of the periodic parareal solution by introducing a simplified Newton algorithm, which allows an additional parallelization on the coarse grid. In particular, at each Newton iteration a multiharmonic correction is performed, which converts the block-cyclic periodic system in the time domain into a block-diagonal system in the frequency domain, thereby solving for each frequency component in parallel. The convergence analysis of the method is discussed for a one-dimensional model problem. The introduced algorithm and several existing solution approaches are compared via their application to the eddy current problem for both linear and nonlinear models of a coaxial cable. Performance of the considered methods is also illustrated for a three-dimensional transformer model.

Mechanics of Saturated Colloidal Packings: A Comparison of Two Models

A successful prediction of the response of poroelastic material to external forces depends critically on the use of appropriate constitutive relation for the material. The most commonly used stress–strain relation that captures the behavior of poroelastic materials saturated with a liquid is that proposed by Biot (J Appl Phys 12:155–164, 1941). It is a linear theory akin to the generalized Hooke’s law containing material constants such as the effective bulk and shear modulus of the porous material. However, the effective elastic coefficients are not known a priori and need to be determined either via separate experiments or by fitting predictions with measurements. The main cause for this drawback is that Biot’s theory does not account for the microstructural details of the system. This limitation in Biot’s model can be overcome by utilizing the constitutive relation proposed by Russel et al. (Langmuir 5(24):1721–1730, 2008) for the case of colloidal packings. We show that in the linear limit, the constitutive relation proposed by Russel and coworkers is equivalent to that of Biot. The elastic coefficients obtained from such a linearization are related to the micro-structural details of the packing such as the particle modulus, the packing concentration and the nature of packing, thereby enabling a more effective utilization of Biot’s model for problems in the linear limit. The derivation ignores surface forces between the particles, which makes the results also applicable to particles whose sizes are beyond the colloidal range. We compare the predictions of Biot’s model to those of the linearized model of Russel and coworker’s for two different one-dimensional model problems: fluid outflow driven by an applied mechanical load, also termed as the consolidation problem, and wave propagation in a saturated colloidal packing.

Decoherence-corrected Ehrenfest molecular dynamics on many electronic states.

Decoherence corrections increase the accuracy of mixed quantum-classical nonadiabatic molecular dynamics methods, but they typically require explicit knowledge of the potential energy surfaces of all occupied electronic states. This requirement renders them impractical for applications in which large numbers of electronic states are occupied. The authors recently introduced the collapse to a block (TAB) decoherence correction [M. P. Esch and B. G. Levine, J. Chem. Phys. 152, 234105 (2020)], which incorporates a state-pairwise definition of decoherence time to accurately describe dynamics on more than two electronic states. In this work, TAB is extended by introduction of a scheme for efficiently computing a small number of approximate eigenstates of the electronic Hamiltonian, eliminating the need for explicit knowledge of a large number of potential energy surfaces. This adaptation of TAB for dense manifolds of states (TAB-DMS) is systematically improvable by increasing the number of computed approximate eigenstates. Application to a series of one-dimensional model problems demonstrates that TAB-DMS can be accurate when even a very modest number of approximate eigenstates are computed (four in all models tested here). Comparison of TAB simulations to exact quantum dynamical simulations indicates that TAB is quite accurate so long as the decoherence correction is carefully parameterized.

State-pairwise decoherence times for nonadiabatic dynamics on more than two electronic states.

Independent trajectory (IT) nonadiabatic molecular dynamics simulation methods are powerful tools for modeling processes involving transitions between electronic states. Incorporation and refinement of decoherence corrections into popular IT methods, e.g., Ehrenfest dynamics and trajectory surface hopping, is an important means of improving their accuracies. In this work, we identify a new challenge in the development of such decoherence corrections; when a system exists in a coherent superposition of three or more electronic states, coherences may decay unphysically when the decoherence correction is based on decoherence times assigned on a state-wise basis. As a solution, we introduce decoherence corrected Ehrenfest schemes based on decoherence times assigned on a state-pairwise basis. By application of these methods to a set of very simple one-dimensional model problems, we show that one of these state-pairwise methods ("collapse to a block") correctly describes the loss of coherence between all pairs of states in our multistate model problems, whereas a method based on a state-wise description of coherence loss does not. The new one-dimensional models introduced here can serve as useful tests for other decoherence correction schemes.

Fast optical absorption spectra calculations for periodic solid state systems

We present a method to construct an efficient approximation to the bare exchange and screened direct interaction kernels of the Bethe-Salpeter Hamiltonian for periodic solid state systems via the interpolative separable density fitting technique. We show that the cost of constructing the approximate Bethe-Salpeter Hamiltonian scales nearly optimally as $\mathcal{O}(N_k)$ with respect to the number of samples in the Brillouin zone $N_k$. In addition, we show that the cost for applying the Bethe-Salpeter Hamiltonian to a vector scales as $\mathcal{O}(N_k \log N_k)$. Therefore the optical absorption spectrum, as well as selected excitation energies can be efficiently computed via iterative methods such as the Lanczos method. This is a significant reduction from the $\mathcal{O}(N_k^2)$ and $\mathcal{O}(N_k^3)$ scaling associated with a brute force approach for constructing the Hamiltonian and diagonalizing the Hamiltonian respectively. We demonstrate the efficiency and accuracy of this approach with both one-dimensional model problems and three-dimensional real materials (graphene and diamond). For the diamond system with $N_k=2197$, it takes $6$ hours to assemble the Bethe-Salpeter Hamiltonian and $4$ hours to fully diagonalize the Hamiltonian using $169$ cores when the brute force approach is used. The new method takes less than $3$ minutes to set up the Hamiltonian and $24$ minutes to compute the absorption spectrum on a single core.

Analysis of the multiplicative Schwarz method for matrices with a special block structure

We analyze the convergence of the (algebraic) multiplicative Schwarz method applied to linear algebraic systems with matrices having a special block structure that arises, for example, when a (partial) differential equation is posed and discretized on a two-dimensional domain that consists of two subdomains with an overlap. This is a basic situation in the context of domain decomposition methods. Our analysis is based on the algebraic structure of the Schwarz iteration matrices, and we derive error bounds that are based on the block diagonal dominance of the given system matrix. Our analysis does not assume that the system matrix is symmetric (positive definite), or has the M- or H-matrix property. Our approach is motivated by, and significantly generalizes, an analysis for a special one-dimensional model problem of Echeverría et al. given in [Electron. Trans. Numer. Anal., 48 (2018), pp. 40–62].

Interfacial energy as a selection mechanism for minimizing gradient Young measures in a one-dimensional model problem

Energy functionals describing phase transitions in crystalline solids are often non-quasiconvex and minimizers might therefore not exist. On the other hand, there might be infinitely many gradient Young measures, modelling microstructures, generated by minimizing sequences, and it is an open problem how to select the physical ones. In this work we consider the problem of selecting minimizing sequences for a one-dimensional three-well problem ε. We introduce a regularization εε of ε with an ε-small penalization of the second derivatives, and we obtain as ε ↓ 0 its Γ-limit and, under some further assumptions, the Γ-limit of a suitably rescaled version of εε. The latter selects a unique minimizing gradient Young measure of the former, which is supported just in two wells and not in three. We then show that some assumptions are necessary to derive the Γ-limit of the rescaled functional, but not to prove that minimizers of εε generate, as ε ↓ 0, Young measures supported just in two wells and not in three.

Finite element simulation of pressure-loaded phase-field fractures

A non-standard aspect of phase-field fracture formulations for pressurized cracks is the application of the pressure loading, due to the fact that a direct notion of the fracture surfaces is absent. In this work we study the possibility to apply the pressure loading through a traction boundary condition on a contour of the phase field. Computationally this requires application of a surface-extraction algorithm to obtain a parametrization of the loading boundary. When the phase-field value of the loading contour is chosen adequately, the recovered loading contour resembles that of the sharp fracture problem. The computational scheme used to construct the immersed loading boundary is leveraged to propose a hybrid model. In this hybrid model the solid domain (outside the loading contour) is unaffected by the phase field, while a standard phase-field formulation is used in the fluid domain (inside the loading contour). We present a detailed study and comparison of the varGamma-convergence behavior and mesh convergence behavior of both models using a one-dimensional model problem. The extension of these results to multiple dimensions is also considered.

Numerical solutions of one-dimensional parabolic convection-diffusion problems arising in biology by the Laguerre collocation method

In this work, we present a numerical scheme for the approximate solutions of the one-dimensional parabolic convection-diffusion model problems. Diffusion models form a reasonable basis for studying insect and animal dispersal and invasion, which arise from the question of persistence of endangered species, biodiversity, disease dynamics, multi-species competition so on. Convection diffusion problem is also a form of heat and mass transfer in biological models. The presented method is based on the Laguerre collocation method used for these problems of differential equations. In fact, the approximate solution of the problem in the truncated Laguerre series form is obtained by this method. By substituting truncated Laguerre series solution into the problem and by using the matrix operations and the collocation points, the suggested scheme reduces the problem to a linear algebraic equation system. By solving this equation system, the unknown Laguerre coefficients can be computed. The accuracy and the efficiency of the method is showed by numerical examples and the comparisons by the other methods.

Spatial structure of shock formation

The formation of a singularity in a compressible gas, as described by the Euler equation, is characterized by the steepening and eventual overturning of a wave. Using self-similar variables in two space dimensions and a power series expansion based on powers of $|t_{0}-t|^{1/2}$, $t_{0}$ being the singularity time, we show that the spatial structure of this process, which starts at a point, is equivalent to the formation of a caustic, i.e. to a cusp catastrophe. The lines along which the profile has infinite slope correspond to the caustic lines, from which we construct the position of the shock. By solving the similarity equation, we obtain a complete local description of wave steepening and of the spreading of the shock from a point. The shock spreads in the transversal direction as $|t_{0}-t|^{1/2}$ and in the direction of propagation as $|t_{0}-t|^{3/2}$, as also found in a one-dimensional model problem.

Linear continuous interior penalty finite element method for Helmholtz equation With High Wave Number: One-Dimensional Analysis

This article addresses the properties of continuous interior penalty (CIP) finite element solutions for the Helmholtz equation. The h-version of the CIP finite element method with piecewise linear approximation is applied to a one-dimensional (1D) model problem. We first show discrete well posedness and convergence results, using the imaginary part of the stabilization operator, for the complex Helmholtz equation. Then we consider a method with real valued penalty parameter and prove an error estimate of the discrete solution in the H1-norm, as the sum of best approximation error plus a pollution term that is the order of the phase difference. It is proved that the pollution effect can be eliminated by selecting the penalty parameter appropriately. As a result of this analysis, thorough and rigorous understanding of the error behavior throughout the range of convergence is gained. Numerical results are presented that show sharpness of the error estimates and highlight some phenomena of the discrete solution behavior. In particular, we give numerical evidence that the optimal penalty parameter obtained in the 1D case also works very well for the CIP-FEM on two-dimensional Cartesian grids.