Related papers: Partition of unity finite element method for quant…
One of the major issues in the computational mechanics is to take into account the geometrical complexity. To overcome this difficulty and to avoid the expensive mesh generation, geometrically unfitted methods, i.e. the numerical methods…
The solution of large sparse linear systems via factorization methods such as LU or Cholesky decomposition, can be computationally expensive due to the introduction of non-zero elements, or ``fill-in.'' Graph partitioning can be used to…
This work presents a finite element method for simulating dynamic processes that involve the coupled evolution of dislocation motion and crack propagation. The method numerically solves the Concurrent Atomistic-Continuum (CAC) formulation…
The electronic and geometric properties of bulk fcc delta-plutonium and the quantum size effects in the surface energies and the work functions of the (001) ultra thin films (UTF) up to 7 layers have been investigated with periodic density…
We propose a novel finite element method scheme for singularly perturbed advection-diffusion-reaction problems, which combines certain quantum-assisted stabilization scheme with a classical h-adaptive approach to provide automatic error…
In this paper we analyze a space-time unfitted finite element method for the discretization of scalar surface partial differential equations on evolving surfaces. For higher order approximations of the evolving surface we use the technique…
It is found that the wave functions of the Gross-Pitaevskii equation (GPE) often vary significantly in different spatial regions, with some components exhibiting sharp variations while others remain smooth. Solving the GPE on a single mesh,…
The performance evaluation of a potentially unstable slope involves two key components: the initiation of the slope failure and the post-failure runout. The Finite Element Method (FEM) excels at modeling the initiation of instability but…
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized…
In this thesis we develop a stabilised finite element method for solving the equations of poroelasticity to enable solving complex models of biological tissues such as the human lungs. For the proposed numerical scheme, we use the lowest…
We present a new numerical system using classical finite elements with mesh adaptivity for computing stationary solutions of the Gross-Pitaevskii equation. The programs are written as a toolbox for FreeFem++ (www.freefem.org), a free…
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…
The Intrinsic Surface Finite Element Method (ISFEM) was recently proposed to solve Partial Differential Equations (PDEs) on surfaces. ISFEM proceeds by writing the PDE with respect to a local coordinate system anchored to the surface and…
The recent advent of quantum algorithms for noisy quantum devices offers a new route toward simulating strong light-matter interactions of molecules in optical cavities for polaritonic chemistry. In this work, we introduce a general…
We present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham DFT calculations for solids using an enriched finite element (FE) basis. The enriched FE basis is constructed by…
The finite element method (FEM) is among the most commonly used numerical methods for solving engineering problems. Due to its computational cost, various ideas have been introduced to reduce computation times, such as domain decomposition,…
We present a finite element (FE) scheme for the numerical approximation of the solution to a non-local Poisson equation involving the one-dimensional fractional Laplacian $(-d_x^2)^s$ on the interval $(-L,L)$. In particular, we include the…
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the…
The constrained electron density method of embedding a Kohn-Sham system in a substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993)) is…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…