Related papers: Fast adaptive discontinuous basis sets for electro…
In this paper, we construct an efficient numerical scheme for full-potential electronic structure calculations of periodic systems. In this scheme, the computational domain is decomposed into a set of atomic spheres and an interstitial…
We present a novel high-order accurate nodal discontinuous Galerkin (DG) method for solving nonlinear hyperbolic systems of partial differential equations (PDEs) on fully unstructured three-dimensional polyhedral meshes. A mesh generator is…
The Discontinuous Galerkin (DG) electronic structure method employs an adaptive local basis (ALB) set to solve the Kohn-Sham equations of density functional theory (DFT) in a discontinuous Galerkin framework. The adaptive local basis is…
We propose a new high order accurate nodal discontinuous Galerkin (DG) method for the solution of nonlinear hyperbolic systems of partial differential equations (PDE) on unstructured polygonal Voronoi meshes. Rather than using classical…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham DFT based electronic structure…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
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…
The Galerkin difference (GD) basis is a set of continuous, piecewise polynomials defined using a finite difference like grid of degrees of freedom. The one dimensional GD basis functions are naturally extended to multiple dimensions using…
Discontinuous Galerkin (DG) methods offer an enormous flexibility regarding local grid refinement and variation of polynomial degrees for a variety of different problem classes. With a focus on diffusion problems, we consider DG…
A conforming discontinuous Galerkin (DG) finite element method has been introduced in [21] on simplicial meshes, which has the flexibility of using discontinuous approximation and the simplicity in formulation of the classic continuous…
This work aims at presenting a Discontinuous Galerkin (DG) formulation employing a spectral basis for two important models employed in cardiac electrophysiology, namely the monodomain and bidomain models. The use of DG methods is motivated…
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…
Matrix-free geometric multigrid solvers for elliptic PDEs that have been discretised with Higher-order Discontinuous Galerkin (DG) methods are ideally suited to exploit state-of-the-art computer architectures. Higher polynomial degrees…
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,…
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…
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 present a geometric multigrid solver based on adaptive smoothed aggregation suitable for Discontinuous Galerkin (DG) discretisations. Mesh hierarchies are formed via domain decomposition techniques, and the method is applicable to fully…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…