Related papers: A discontinuous Galerkin scheme for full-potential…
Full-potential electronic structure calculations for periodic systems retain the Coulomb singularity at the nuclei, which induces cusp behavior of the orbitals near the nuclei while leaving the interstitial region smooth. This multiscale…
In this paper, we study the multi-patch discontinuous Galerkin isogeometric (DG-IGA) approximations for full-potential electronic structure calculations. We decompose the physical domain into several subdomains, represent each part of the…
This paper presents a fully discrete numerical scheme for one-dimensional nonlocal wave equations and provides a rigorous theoretical analysis. To facilitate the spatial discretization, we introduce an auxiliary variable analogous to the…
We develop a discontinuous Galerkin (DG) framework for automatically constructing adaptive basis sets for electronic structure calculations. By allowing basis functions to be discontinuous across element interfaces, our approach supports…
Design of modern nanostructured semiconductor devices often calls for simulation tools capable of modeling arbitrarily-shaped multiscale geometries. In this work, to this end, a discontinuous Galerkin (DG) method-based framework is…
In this paper we discuss a new and very efficient implementation of high order accurate ADER discontinuous Galerkin (ADER-DG) finite element schemes on modern massively parallel supercomputers. The numerical methods apply to a very broad…
Incorporation of plasmonic nanostructures in the design of photoconductive devices (PCDs) has significantly improved their optical-to-terahertz conversion efficiency. However, this improvement comes at the cost of increased complexity for…
The discontinuous Galerkin (DG) method is an established method for computing approximate solutions of partial differential equations in many applications. Unlike continuous finite elements, in DG methods, numerical fluxes are used to…
This paper constitutes our initial effort in developing sparse grid discontinuous Galerkin (DG) methods for high-dimensional partial differential equations (PDEs). Over the past few decades, DG methods have gained popularity in many…
This paper is concerned with developing accurate and efficient numerical methods for one-dimensional fully nonlinear second order elliptic and parabolic partial differential equations (PDEs). In the paper we present a general framework for…
We consider a fully discretized numerical scheme for parabolic stochastic partial differential equations with multiplicative noise. Our abstract framework can be applied to formulate a non-iterative domain decomposition approach. Such…
We propose a multiscale spectral generalized finite element method (MS-GFEM) for discontinuous Galerkin (DG) discretizations. The method builds local approximations on overlapping subdomains as the sum of a local source solution and a…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…
We present a new line-based discontinuous Galerkin (DG) discretization scheme for first- and second-order systems of partial differential equations. The scheme is based on fully unstructured meshes of quadrilateral or hexahedral elements,…
A framework for performing dynamic mesh adaptation with the discontinuous Galerkin method (DGM) is presented. Adaptations include modifications of the local mesh step size (h-adaptation) and the local degree of the approximating polynomials…
Molecular orbitals based on the linear combination of Gaussian type orbitals are arguably the most employed discretization in quantum chemistry simulations, both on quantum and classical devices. To circumvent a potentially dense two-body…
Discontinuous Galerkin (DG) methods for the numerical solution of partial differential equations have enjoyed considerable success because they are both flexible and robust: They allow arbitrary unstructured geometries and easy control of…
Waves are all around us--be it in the form of sound, electromagnetic radiation, water waves, or earthquakes. Their study is an important basic tool across engineering and science disciplines. Every wave solver serving the computational…
This thesis explores the application of Plane Wave Discontinuous Galerkin (PWDG) methods for the numerical simulation of electromagnetic scattering by periodic structures. Periodic structures play a pivotal role in various engineering and…
In this paper, we present convergence analysis of high-order finite element based methods, in particular, we focus on a discontinuous Galerkin scheme using summation-by-parts operators. To this end, it is crucial that structure preserving…