arXiv subjects

Ngoc-Cuong Nguyen

Publications and source records attributed to Ngoc-Cuong Nguyen.

17 recordsLinked to original sources

arXiv2024

Proper Orthogonal Descriptors for Multi-element Chemical Systems

We introduce the proper orthogonal descriptors for efficient and accurate interatomic potentials of multi-element chemical systems. The potential energy surface of a multi-element system is represented as a many-body expansion of parametrized potentials which are functions of atom positions, atom types, and parameters. The proper orthogonal decomposition is employed to decompose the parametrized potentials {as a linear combination} of orthogonal basis functions. The orthogonal basis functions are used to construct proper orthogonal descriptors based on the elements of atoms, thus leading to multi-element descriptors. We compose the multi-element proper orthogonal descriptors to develop linear and quadratic interatomic potentials. We devise an algorithm to efficiently compute the total energy and forces of the interatomic potentials constructed from the proper orthogonal descriptors. The potentials are demonstrated for indium phosphide and titanium dioxide in comparison with the spectral neighbor analysis potential (SNAP) and atomic cluster expansion (ACE) potentials.

physics.chem-ph↗

arXiv2022

Fast proper orthogonal descriptors for many-body interatomic potentials

The development of differentiable invariant descriptors for accurate representations of atomic environments plays a central role in the success of interatomic potentials for chemistry and materials science. We introduce a method to generate fast proper orthogonal descriptors for the construction of many-body interatomic potentials and discuss its relation to exising empirical and machine learning interatomic potentials. A traditional way of implementing the proper orthogonal descriptors has a computational complexity that scales exponentially with the body order in terms of the number of neighbors. We present an algorithm to compute the proper orthogonal descriptors with a computational complexity that scales linearly with the number of neighbors irrespective of the body order. We show that our method can enable a more efficient implementation for a number of existing potentials and provide a scalable systematic framework to construct new many-body potentials. The new potentials are demonstrated on a data set of density functional theory calculations for Tantalum and compared with other interatomic potentials.

cond-mat.mtrl-sci↗

arXiv2022

Exasim: Generating Discontinuous Galerkin Codes for Numerical Solutions of Partial Differential Equations on Graphics Processors

This paper presents an overview of the functionalities and applications of Exasim, an open-source code for generating high-order discontinuous Galerkin codes to numerically solve parametrized partial differential equations (PDEs). The software combines high-level and low-level languages to construct parametrized PDE models via Julia, Python or Matlab scripts and produce high-performance C++ codes for solving the PDE models on CPU and Nvidia GPU processors with distributed memory. Exasim provides matrix-free discontinuous Galerkin discretization schemes together with scalable reduced basis preconditioners and Newton-GMRES solvers, making it suitable for accurate and efficient approximation of wide-ranging classes of PDEs.

cs.MS↗

arXiv2021

A posteriori goal-oriented bounds for the Poisson problem using potential and equilibrated flux reconstructions: application to the hybridizable discontinuous Galerkin method

We present a general framework to compute upper and lower bounds for linear-functional outputs of the exact solutions of the Poisson equation based on reconstructions of the field variable and flux for both the primal and adjoint problems. The method is devised from a generalization of the complementary energy principle and the duality theory. Using duality theory, the computation of bounds is reduced to finding independent potential and equilibrated flux reconstructions. A generalization of this result is also introduced, allowing to derive alternative guaranteed bounds from nearly-arbitrary H(div;Ω) flux reconstructions (only zero-order equilibration is required). This approach is applicable to any numerical method used to compute the solution. In this work, the proposed approach is applied to derive bounds for the hybridizable discontinuous Galerkin (HDG) method. An attractive feature of the proposed approach is that superconvergence on the bound gap is achieved, yielding accurate bounds even for very coarse meshes. Numerical experiments are presented to illustrate the performance and convergence of the bounds for the HDG method in both uniform and adaptive mesh refinements.

math.NA↗

arXiv2020

A nested hybridizable discontinuous Galerkin method for computing second-harmonic generation in three-dimensional metallic nanostructures

In this paper, we develop a nested hybridizable discontinuous Galerkin (HDG) method to numerically solve the Maxwell's equations coupled with the hydrodynamic model for the conduction-band electrons in metals. By means of a static condensation to eliminate the degrees of freedom of the approximate solution defined in the elements, the HDG method yields a linear system in terms of the degrees of freedom of the approximate trace defined on the element boundaries. Furthermore, we propose to reorder these degrees of freedom so that the linear system accommodates a second static condensation to eliminate a large portion of the degrees of freedom of the approximate trace, thereby yielding a much smaller linear system. For the particular metallic structures considered in this paper, the resulting linear system obtained by means of nested static condensations is a block tridiagonal system, which can be solved efficiently. We apply the nested HDG method to compute the second harmonic generation (SHG) on a triangular coaxial periodic nanogap structure. This nonlinear optics phenomenon features rapid field variations and extreme boundary-layer structures that span multiple length scales. Numerical results show that the ability to identify structures which exhibit resonances at $ω$ and $2ω$ is paramount to excite the second harmonic response.

physics.comp-ph↗

arXiv2020

A multiscale continuous Galerkin method for stochastic simulation and robust design of photonic crystals

We present a multiscale continuous Galerkin (MSCG) method for the fast and accurate stochastic simulation and optimization of time-harmonic wave propagation through photonic crystals. The MSCG method exploits repeated patterns in the geometry to drastically decrease computational cost and incorporates the following ingredients: (1) a reference domain formulation that allows us to treat geometric variability resulting from manufacturing uncertainties; (2) a reduced basis approximation to solve the parametrized local subproblems; (3) a gradient computation of the objective function; and (4) a model and variance reduction technique that enables the accelerated computation of statistical outputs by exploiting the statistical correlation between the MSCG solution and the reduced basis approximation. The proposed method is thus well suited for both deterministic and stochastic simulations, as well as robust design of photonic crystals. We provide convergence and cost analysis of the MSCG method, as well as a simulation results for a waveguide T-splitter and a Z-bend to illustrate its advantages for stochastic simulation and robust design.

math.NA↗

arXiv2018

On the ability of discontinuous Galerkin methods to simulate under-resolved turbulent flows

We investigate the ability of discontinuous Galerkin (DG) methods to simulate under-resolved turbulent flows in large-eddy simulation. The role of the Riemann solver and the subgrid-scale model in the prediction of a variety of flow regimes, including transition to turbulence, wall-free turbulence and wall-bounded turbulence, are examined. Numerical and theoretical results show the Riemann solver in the DG scheme plays the role of an implicit subgrid-scale model and introduces numerical dissipation in under-resolved turbulent regions of the flow. This implicit model behaves like a dynamic model and vanishes for flows that do not contain subgrid scales, such as laminar flows, which is a critical feature to accurately predict transition to turbulence. In addition, for the moderate-Reynolds-number turbulence problems considered, the implicit model provides a more accurate representation of the actual subgrid scales in the flow than state-of-the-art explicit eddy viscosity models, including dynamic Smagorinsky, WALE and Vreman. The results in this paper indicate new best practices for subgrid-scale modeling are needed with high-order DG methods.

physics.flu-dyn↗

arXiv2018

Entropy-stable hybridized discontinuous Galerkin methods for the compressible Euler and Navier-Stokes equations

In the spirit of making high-order discontinuous Galerkin (DG) methods more competitive, researchers have developed the hybridized DG methods, a class of discontinuous Galerkin methods that generalizes the Hybridizable DG (HDG), the Embedded DG (EDG) and the Interior Embedded DG (IEDG) methods. These methods are amenable to hybridization (static condensation) and thus to more computationally efficient implementations. Like other high-order DG methods, however, they may suffer from numerical stability issues in under-resolved fluid flow simulations. In this spirit, we introduce the hybridized DG methods for the compressible Euler and Navier-Stokes equations in entropy variables. Under a suitable choice of the stabilization matrix, the scheme can be shown to be entropy stable and satisfy the Second Law of Thermodynamics in an integral sense. The performance and robustness of the proposed family of schemes are illustrated through a series of steady and unsteady flow problems in subsonic, transonic, and supersonic regimes. The hybridized DG methods in entropy variables show the optimal accuracy order given by the polynomial approximation space, and are significantly superior to their counterparts in conservation variables in terms of stability and robustness, particularly for under-resolved and shock flows.

physics.comp-ph↗

arXiv2018

Hybridized discontinuous Galerkin methods for wave propagation

We present the recent development of hybridizable and embedded discontinuous Galerkin (DG) methods for wave propagation problems in fluids, solids, and electromagnetism. In each of these areas, we describe the methods, discuss their main features, display numerical results to illustrate their performance, and conclude with bibliography notes. The main ingredients in devising these DG methods are (i) a local Galerkin projection of the underlying partial differential equations at the element level onto spaces of polynomials of degree k to parametrize the numerical solution in terms of the numerical trace; (ii) a judicious choice of the numerical flux to provide stability and consistency; and (iii) a global jump condition that enforces the continuity of the numerical flux to obtain a global system in terms of the numerical trace. These DG methods are termed hybridized DG methods, because they are amenable to hybridization (static condensation) and hence to more efficient implementations. They share many common advantages of DG methods and possess some unique features that make them well-suited to wave propagation problems.

math.NA↗

arXiv2018

A physics-based shock capturing method for large-eddy simulation

We present a shock capturing method for large-eddy simulation of turbulent flows. The proposed method relies on physical mechanisms to resolve and smooth sharp unresolved flow features that may otherwise lead to numerical instability, such as shock waves and under-resolved thermal and shear layers. To that end, we devise various sensors to detect when and where the shear viscosity, bulk viscosity and thermal conductivity of the fluid do not suffice to stabilize the numerical solution. In such cases, the fluid viscosities are selectively increased to ensure the cell Peclet number is of order one so that these flow features can be well represented with the grid resolution. Although the shock capturing method is devised in the context of discontinuous Galerkin methods, it can be used with other discretization schemes. The performance of the method is illustrated through numerical simulation of external and internal flows in transonic, supersonic, and hypersonic regimes. For the problems considered, the shock capturing method performs robustly, provides sharp shock profiles, and has a small impact on the resolved turbulent structures. These three features are critical to enable robust and accurate large-eddy simulations of shock flows.

physics.comp-ph↗

arXiv2018

Reduced-basis method for the iterative solution of parametrized symmetric positive-definite linear systems

We present a class of reduced basis (RB) methods for the iterative solution of parametrized symmetric positive-definite (SPD) linear systems. The essential ingredients are a Galerkin projection of the underlying parametrized system onto a reduced basis space to obtain a reduced system; an adaptive greedy algorithm to efficiently determine sampling parameters and associated basis vectors; an offline-online computational procedure and a multi-fidelity approach to decouple the construction and application phases of the reduced basis method; and solution procedures to employ the reduced basis approximation as a {\em stand-alone iterative solver} or as a {\em preconditioner} in the conjugate gradient method. We present numerical examples to demonstrate the performance of the proposed methods in comparison with multigrid methods. Numerical results show that, when applied to solve linear systems resulting from discretizing the Poisson's equations, the speed of convergence of our methods matches or surpasses that of the multigrid-preconditioned conjugate gradient method, while their computational cost per iteration is significantly smaller providing a feasible alternative when the multigrid approach is out of reach due to timing or memory constraints for large systems. Moreover, numerical results verify that this new class of reduced basis methods, when applied as a stand-alone solver or as a preconditioner, is capable of achieving the accuracy at the level of the {\em truth approximation} which is far beyond the RB level.

math.NA↗

arXiv2018

Computing parametrized solutions for plasmonic nanogap structures

The interaction of electromagnetic waves with metallic nanostructures generates resonant oscillations of the conduction-band electrons at the metal surface. These resonances can lead to large enhancements of the incident field and to the confinement of light to small regions, typically several orders of magnitude smaller than the incident wavelength. The accurate prediction of these resonances entails several challenges. Small geometric variations in the plasmonic structure may lead to large variations in the electromagnetic field responses. Furthermore, the material parameters that characterize the optical behavior of metals at the nanoscale need to be determined experimentally and are consequently subject to measurement errors. It then becomes essential that any predictive tool for the simulation and design of plasmonic structures accounts for fabrication tolerances and measurement uncertainties. In this paper, we develop a reduced order modeling framework that is capable of real-time accurate electromagnetic responses of plasmonic nanogap structures for a wide range of geometry and material parameters. The main ingredients of the proposed method are: (i) the hybridizable discontinuous Galerkin method to numerically solve the equations governing electromagnetic wave propagation in dielectric and metallic media, (ii) a reference domain formulation of the time-harmonic Maxwell's equations to account for geometry variations; and (iii) proper orthogonal decomposition and empirical interpolation techniques to construct an efficient reduced model. To demonstrate effectiveness of the models developed, we analyze geometry sensitivities and explore optimal designs of a 3D periodic annular nanogap structure.

physics.optics↗

arXiv2017

A hybridizable discontinuous Galerkin method for computing nonlocal electromagnetic effects in three-dimensional metallic nanostructures

The interaction of light with metallic nanostructures produces a collective excitation of electrons at the metal surface, also known as surface plasmons. These collective excitations lead to resonances that enable the confinement of light in deep-subwavelength regions, thereby leading to large near-field enhancements. The simulation of plasmon resonances presents notable challenges. From the modeling perspective, the realistic behavior of conduction-band electrons in metallic nanostructures is not captured by Maxwell's equations, thus requiring additional modeling. From the simulation perspective, the disparity in length scales stemming from the extreme field localization demands efficient and accurate numerical methods. In this paper, we develop the hybridizable discontinuous Galerkin (HDG) method to solve Maxwell's equations augmented with the hydrodynamic model for the conduction-band electrons in noble metals. This method enables the efficient simulation of plasmonic nanostructures while accounting for the nonlocal interactions between electrons and the incident light. We introduce a novel postprocessing scheme to recover superconvergent solutions and demonstrate the convergence of the proposed HDG method for the simulation of a 2D gold nanowire and a 3D periodic annular nanogap structure. The results of the hydrodynamic model are compared to those of a simplified local response model, showing that differences between them can be significant at the nanoscale.

physics.optics↗

arXiv2016

Implicit large-eddy simulation of compressible flows using the Interior Embedded Discontinuous Galerkin method

We present a high-order implicit large-eddy simulation (ILES) approach for simulating transitional turbulent flows. The approach consists of an Interior Embedded Discontinuous Galerkin (IEDG) method for the discretization of the compressible Navier-Stokes equations and a parallel preconditioned Newton-GMRES solver for the resulting nonlinear system of equations. The IEDG method arises from the marriage of the Embedded Discontinuous Galerkin (EDG) method and the Hybridizable Discontinuous Galerkin (HDG) method. As such, the IEDG method inherits the advantages of both the EDG method and the HDG method to make itself well-suited for turbulence simulations. We propose a minimal residual Newton algorithm for solving the nonlinear system arising from the IEDG discretization of the Navier-Stokes equations. The preconditioned GMRES algorithm is based on a restricted additive Schwarz (RAS) preconditioner in conjunction with a block incomplete LU factorization at the subdomain level. The proposed approach is applied to the ILES of transitional turbulent flows over a NACA 65-(18)10 compressor cascade at Reynolds number 250,000 in both design and off-design conditions. The high-order ILES results show good agreement with a subgrid-scale LES model discretized with a second-order finite volume code while using significantly less degrees of freedom. This work shows that high-order accuracy is key for predicting transitional turbulent flows without a SGS model.

physics.flu-dyn↗

arXiv2015

A model and variance reduction method for computing statistical outputs of stochastic elliptic partial differential equations

We present a model and variance reduction method for the fast and reliable computation of statistical outputs of stochastic elliptic partial differential equations. Our method consists of three main ingredients: (1) the hybridizable discontinuous Galerkin (HDG) discretization of elliptic partial differential equations (PDEs), which allows us to obtain high-order accurate solutions of the governing PDE; (2) the reduced basis method for a new HDG discretization of the underlying PDE to enable real-time solution of the parameterized PDE in the presence of stochastic parameters; and (3) a multilevel variance reduction method that exploits the statistical correlation among the different reduced basis approximations and the high-fidelity HDG discretization to accelerate the convergence of the Monte Carlo simulations. The multilevel variance reduction method provides efficient computation of the statistical outputs by shifting most of the computational burden from the high-fidelity HDG approximation to the reduced basis approximations. Furthermore, we develop \textit{a posteriori} error estimates for our approximations of the statistical outputs. Based on these error estimates, we propose an algorithm for optimally choosing both the dimensions of the reduced basis approximations and the sizes of Monte Carlo samples to achieve a given error tolerance. We provide numerical examples to demonstrate the performance of the proposed method.

math.NA↗

arXiv2014

Functional Gaussian processes for regression with linear PDE models

In this paper, we present a new statistical approach to the problem of incorporating experimental observations into a mathematical model described by linear partial differential equations (PDEs) to improve the prediction of the state of a physical system. We augment the linear PDE with a functional that accounts for the uncertainty in the mathematical model and is modeled as a {\em Gaussian process}. This gives rise to a stochastic PDE which is characterized by the Gaussian functional. We develop a {\em functional Gaussian process regression} method to determine the posterior mean and covariance of the Gaussian functional, thereby solving the stochastic PDE to obtain the posterior distribution for our prediction of the physical state. Our method has the following features which distinguish itself from other regression methods. First, it incorporates both the mathematical model and the observations into the regression procedure. Second, it can handle the observations given in the form of linear functionals of the field variable. Third, the method is non-parametric in the sense that it provides a systematic way to optimally determine the prior covariance operator of the Gaussian functional based on the observations. Fourth, it provides the posterior distribution quantifying the magnitude of uncertainty in our prediction of the physical state. We present numerical results to illustrate these features of the method and compare its performance to that of the standard Gaussian process regression.

math.AP↗

arXiv2009

Band Gap Optimization of Two-Dimensional Photonic Crystals Using Semidefinite Programming and Subspace Methods

In this paper, we consider the optimal design of photonic crystal band structures for two-dimensional square lattices. The mathematical formulation of the band gap optimization problem leads to an infinite-dimensional Hermitian eigenvalue optimization problem parametrized by the dielectric material and the wave vector. To make the problem tractable, the original eigenvalue problem is discretized using the finite element method into a series of finite-dimensional eigenvalue problems for multiple values of the wave vector parameter. The resulting optimization problem is large-scale and non-convex, with low regularity and non-differentiable objective. By restricting to appropriate eigenspaces, we reduce the large-scale non-convex optimization problem via reparametrization to a sequence of small-scale convex semidefinite programs (SDPs) for which modern SDP solvers can be efficiently applied. Numerical results are presented for both transverse magnetic (TM) and transverse electric (TE) polarizations at several frequency bands. The optimized structures exhibit patterns which go far beyond typical physical intuition on periodic media design.

math.OC↗