Development of an Optimization-Based Atomistic-to-Continuum Coupling Method

Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the efficiency of a continuum model. In this note we extend the optimization-based AtC, formulated in arXiv:1304.4976 for linear, one-dimensional problems to multi-dimensional settings and arbitrary interatomic potentials. We conjecture optimal error estimates for the multidimensional AtC, outline an implementation procedure, and provide numerical results to corroborate the conjecture for a 1D Lennard-Jones system with next-nearest neighbor interactions.Comment: 12 pages, 3 figure

Error estimates for the discretization of the velocity tracking problem

In this paper we are continuing our work (Casas and Chrysafinos, SIAM J Numer Anal 50(5):2281–2306, 2012), concerning a priori error estimates for the velocity tracking of two-dimensional evolutionary Navier–Stokes flows. The controls are of distributed type, and subject to point-wise control constraints. The discretization scheme of the state and adjoint equations is based on a discontinuous time-stepping scheme (in time) combined with conforming finite elements (in space) for the velocity and pressure. Provided that the time and space discretization parameters, t and h respectively, satisfy t = Ch2, error estimates of order O(h2) and O(h 3/2 – 2/p ) with p > 3 depending on the regularity of the target and the initial velocity, are proved for the difference between the locally optimal controls and their discrete approximations, when the controls are discretized by the variational discretization approach and by using piecewise-linear functions in space respectively. Both results are based on new duality arguments for the evolutionary Navier–Stokes equations

Reduced order methods for parametric optimal flow control in coronary bypass grafts, toward patient-specific data assimilation

Coronary artery bypass grafts (CABG) surgery is an invasive procedure performed to circumvent partial or complete blood flow blockage in coronary artery disease. In this work, we apply a numerical optimal flow control model to patient-specific geometries of CABG, reconstructed from clinical images of real-life surgical cases, in parameterized settings. The aim of these applications is to match known physiological data with numerical hemodynamics corresponding to different scenarios, arisen by tuning some parameters. Such applications are an initial step toward matching patient-specific physiological data in patient-specific vascular geometries as best as possible. Two critical challenges that reportedly arise in such problems are: (a) lack of robust quantification of meaningful boundary conditions required to match known data as best as possible and (b) high computational cost. In this work, we utilize unknown control variables in the optimal flow control problems to take care of the first challenge. Moreover, to address the second challenge, we propose a time-efficient and reliable computational environment for such parameterized problems by projecting them onto a low-dimensional solution manifold through proper orthogonal decomposition-Galerkin

Piecewise polynomial approximation of probability density functions with application to uncertainty quantification for stochastic PDEs

The probability density function (PDF) associated with a given set of samples is approximated by a piecewise-linear polynomial constructed with respect to a binning of the sample space. The kernel functions are a compactly supported basis for the space of such polynomials, i.e. finite element hat functions, that are centered at the bin nodes rather than at the samples, as is the case for the standard kernel density estimation approach. This feature naturally provides an approximation that is scalable with respect to the sample size. On the other hand, unlike other strategies that use a finite element approach, the proposed approximation does not require the solution of a linear system. In addition, a simple rule that relates the bin size to the sample size eliminates the need for bandwidth selection procedures. The proposed density estimator has unitary integral, does not require a constraint to enforce positivity, and is consistent. The proposed approach is validated through numerical examples in which samples are drawn from known PDFs. The approach is also used to determine approximations of (unknown) PDFs associated with outputs of interest that depend on the solution of a stochastic partial differential equation

Non-intrusive polynomial chaos method applied to full-order and reduced problems in computational fluid dynamics: A comparison and perspectives

In this work, Uncertainty Quantification (UQ) based on non-intrusive Polynomial Chaos Expansion (PCE) is applied to the CFD problem of the flow past an airfoil with parameterized angle of attack and inflow velocity. To limit the computational cost associated with each of the simulations required by the non-intrusive UQ algorithm used, we resort to a Reduced Order Model (ROM) based on Proper Orthogonal Decomposition (POD)-Galerkin approach. A first set of results is presented to characterize the accuracy of the POD-Galerkin ROM developed approach with respect to the Full Order Model (FOM) solver (OpenFOAM). A further analysis is then presented to assess how the UQ results are affected by substituting the FOM predictions with the surrogate ROM ones

Combined parameter and model reduction of cardiovascular problems by means of active subspaces and POD-Galerkin methods

In this chapter we introduce a combined parameter and model reduction methodology and present its application to the efficient numerical estimation of a pressure drop in a set of deformed carotids. The aim is to simulate a wide range of possible occlusions after the bifurcation of the carotid. A parametric description of the admissible deformations, based on radial basis functions interpolation, is introduced. Since the parameter space may be very large, the first step in the combined reduction technique is to look for active subspaces in order to reduce the parameter space dimension. Then, we rely on model order reduction methods over the lower dimensional parameter subspace, based on a POD-Galerkin approach, to further reduce the required computational effort and enhance computational efficiency

Stochastic Galerkin Method for Optimal Control Problem Governed by Random Elliptic PDE with State Constraints

In this paper, we investigate a stochastic Galerkin approximation scheme for an optimal control problem governed by an elliptic PDE with random field in its coefficients. The optimal control minimizes the expectation of a cost functional with mean-state constraints. We first represent the stochastic elliptic PDE in terms of the generalized polynomial chaos expansion and obtain the parameterized optimal control problems. By applying the Slater condition in the subdifferential calculus, we obtain the necessary and sufficient optimality conditions for the state-constrained stochastic optimal control problem for the first time in the literature. We then establish a stochastic Galerkin scheme to approximate the optimality system in the spatial space and the probability space. Then the a priori error estimates are derived for the state, the co-state and the control variables. A projection algorithm is proposed and analyzed. Numerical examples are presented to illustrate our theoretical results