Related papers: Real-time time-dependent density functional theory…
We propose a kernel compression method for solving Distributed-Order (DO) Fractional Partial Differential Equations (DOFPDEs) at the cost of solving corresponding local-in-time PDEs. The key concepts are (1) discretization of the integral…
We analyze the method for calculation of properties of non-relativistic quantum systems based on exact diagonalization of space-discretized short-time evolution operators. In this paper we present a detailed analysis of the errors…
The time-marching strategy, which propagates the solution from one time step to the next, is a natural strategy for solving time-dependent differential equations on classical computers, as well as for solving the Hamiltonian simulation…
The most widely used approach for simulating the dynamics of time-dependent Hamiltonians via quantum computation depends on the quantum-classical hybrid variational quantum time evolution algorithm, in which ordinary differential equations…
In this article, an advanced differential quadrature (DQ) approach is proposed for the high-dimensional multi-term time-space-fractional partial differential equations (TSFPDEs) on convex domains. Firstly, a family of high-order difference…
We discuss and analyze the virtual element method on general polygonal meshes for the time-dependent Poisson-Nernst-Planck equations, which are a nonlinear coupled system widely used in semiconductors and ion channels. The spatial…
In this paper, we propose and analyze high order efficient schemes for the time fractional Allen-Cahn equation. The proposed schemes are based on the L1 discretization for the time fractional derivative and the extended scalar auxiliary…
We consider the efficient solution of strongly elliptic partial differential equations with random load based on the finite element method. The solution's two-point correlation can efficiently be approximated by means of an…
We analyse a Eulerian Finite Element method, combining a Eulerian time-stepping scheme applied to the time-dependent Stokes equations using the CutFEM approach with inf-sup stable Taylor-Hood elements for the spatial discretisation. This is…
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard…
We present a new approach to discretizing shape optimization problems that generalizes standard moving mesh methods to higher-order mesh deformations and that is naturally compatible with higher-order finite element discretizations of…
We introduce a space-time finite element method for the linear time-dependent Schr\"odinger equation with Dirichlet conditions in a bounded Lipschitz domain. The proposed discretization scheme is based on a space-time variational…
We present an adaptive methodology for the solution of (linear and) non-linear time dependent problems that is especially tailored for massively parallel computations. The basic concept is to solve for large blocks of space-time unknowns…
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…
We consider the systematic numerical approximation of Biot's quasistatic model for the consolidation of a poroelastic medium. Various discretization schemes have been analysed for this problem and inf-sup stable finite elements have been…
In this paper, we propose and analyze a temporally second-order accurate, fully discrete finite element method for the magnetohydrodynamic (MHD) equations. A modified Crank--Nicolson method is used to discretize the model and appropriate…
High-order spatial discretisations and full discretisations of parabolic partial differential equations on evolving surfaces are studied. We prove convergence of the high-order evolving surface finite element method, by showing high-order…
To obtain convergent numerical approximations without using any orthogonalization operations is of great importance in electronic structure calculations. In this paper, we propose and analyze a class of iteration schemes for the discretized…
We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…
We propose a computer-assisted approach to studying the effective continuum behavior of spatially discrete evolution equations. The advantage of the approach is that the "coarse model" (the continuum, effective equation) need not be…