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We propose a novel algorithm based on inexact GMRES methods for linear response calculations in density functional theory. Such calculations require iteratively solving a nested linear problem $\mathcal{E} \delta\rho = b$ to obtain the…
Computational costs of numerically solving multidimensional partial differential equations (PDEs) increase significantly when the spatial dimensions of the PDEs are high, due to large number of spatial grid points. For multidimensional…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
High-order entropy-stable discontinuous Galerkin (DG) methods for nonlinear conservation laws reproduce a discrete entropy inequality by combining entropy conservative finite volume fluxes with summation-by-parts (SBP) discretization…
Spacetime discontinuous Galerkin (SDG) finite element methods are used to solve such PDEs involving space and time variables arising from wave propagation phenomena in important applications in science and engineering. To support an…
The scalability of time-dependent partial differential equation (PDE) solvers based on the discontinuous Galerkin (DG) method is increasingly limited by data communication and synchronization requirements across processing elements (PEs) at…
Plasmonic nanostructures significantly improve the performance of photoconductive devices (PCDs) in generating terahertz radiation. However, they are geometrically intricate and result in complicated electromagnetic (EM) field and carrier…
In this paper, we propose and analyze a high-order finite volume method for the Poisson problem based on the reduced discontinuous Galerkin (RDG) space. The main idea is to employ the RDG space as the trial space and the piecewise constant…
This paper investigates the supercloseness of a singularly perturbed convection diffusion problem using the direct discontinuous Galerkin (DDG) method on a Shishkin mesh. The main technical difficulties lie in controlling the diffusion term…
In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…
A local discontinuous Galerkin (LDG) method for approximating large deformations of prestrained plates is introduced and tested on several insightful numerical examples in our previous computational work. This paper presents a numerical…
This paper generalizes the earlier work on the energy-based discontinuous Galerkin method for second-order wave equations to fourth-order semilinear wave equations. We first rewrite the problem into a system with a second-order spatial…
We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give…
This paper develops a high-order selective discontinuous Galerkin (SDG) method for solving elliptic interface problems on interface-unfitted Cartesian meshes. This method applies the discontinuous Galerkin (DG) formulation on interface…
An implicit high-order discontinuous Galerkin (DG) method is developed to find steady-state solution of rarefied gas flow described by the Boltzmann equation with full collision operator. In the physical space, velocity distribution…
Offline computation is an essential component in most multiscale model reduction techniques. However, there are multiscale problems in which offline procedure is insufficient to give accurate representations of solutions, due to the fact…
Understanding fundamental kinetic processes is important for many problems, from plasma physics to gas dynamics. A first-principles approach to these problems requires a statistical description via the Boltzmann equation, coupled to…
We establish a simple, rigorous, and easy to implement connection between the classical continuous finite element method (FEM) and the discontinuous Galerkin (DG) method for Poisson's problem. The key idea is to insert a vanishing-thickness…
In this paper, the discontinuous Galerkin based high-order gas-kinetic schemes (DG-HGKS) are developed for the three-dimensional Euler and Navier-Stokes equations. Different from the traditional discontinuous Galerkin (DG) methods with…
In this paper, a new strategy for a sub-element based shock capturing for discontinuous Galerkin (DG) approximations is presented. The idea is to interpret a DG element as a collection of data and construct a hierarchy of low to high order…