Related papers: Real-time time-dependent density functional theory…
A numerical scheme for solving the time-evolution of wave functions under the time dependent Kohn-Sham equation has been developed. Since the effective Hamiltonian depends on the wave functions, the wave functions and the effective…
We derive optimal order a posteriori error estimates for fully discrete approximations of linear Schr\"odinger-type equations, in the $L^\infty(L^2)-$norm. For the discretization in time we use the Crank-Nicolson method, while for the space…
We develop a linear fully discrete structure-preserving finite element method for a diffuse-interface model of tumour growth. The system couples a Cahn--Hilliard type equation with a nonlinear reaction-diffusion equation for nutrient…
Non-smooth optimization models play a fundamental role in various disciplines, including engineering, science, management, and finance. However, classical algorithms for solving such models often struggle with convergence speed,…
We propose a computationally efficient and systematically convergent approach for elastodynamics simulations. We recast the second-order dynamical equation of elastodynamics into an equivalent first-order system of coupled equations, so as…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
The space nonlocal Allen-Cahn equation is a famous example of fractional reaction-diffusion equations. It is also an extension of the classical Allen-Cahn equation, which is widely used in physics to describe the phenomenon of two-phase…
In this paper, we analyze and provide numerical illustrations for a moving finite element method applied to convection-dominated, time-dependent partial differential equations. We follow a method of lines approach and utilize an underlying…
When solving the time-dependent radiative transport equation (RTE), implicit time discretization is often employed for its robustness and stability. This results in a sequence of steady-state RTEs with identical cross-sections but varying…
The magnetohydrodynamics (MHD) equations are continuum models used in the study of a wide range of plasma physics systems, including the evolution of complex plasma dynamics in tokamak disruptions. However, efficient numerical solution…
We consider a randomised implementation of the finite element method (FEM) for elliptic partial differential equations on high-dimensional models. This is motivated by applications where model predictions are essential for real-time process…
We present an accurate and efficient formulation of the stress tensor for real-space Kohn-Sham Density Functional Theory (DFT) calculations. Specifically, while employing a local formulation of the electrostatics, we derive a linear-scaling…
This article addresses the research question if and how the finite cell method, an embedded domain finite element method of high order, may be used in the simulation of metal deposition to harvest its computational efficiency. This…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
We propose a new randomized optimization method for high-dimensional problems which can be seen as a generalization of coordinate descent to random subspaces. We show that an adaptive sampling strategy for the random subspace significantly…
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…
Given the time-evolution of an electron charge density, the local potential in Kohn-Sham time-dependent density functional theory (KS-TDDFT) can be modeled as a sum of instantaneous and dynamic contributions by assuming a certain form of…
We consider a numerical scheme for Hamilton-Jacobi equations based on a direct discretization of the Lax-Oleinik semi-group. We prove that this method is convergent with respect to the time and space stepsizes provided the solution is…
In this work, we bridge standard adaptive mesh refinement and coarsening on scalable octree background meshes and robust unfitted finite element formulations for the automatic and efficient solution of large-scale nonlinear solid mechanics…
We study the long-time behavior of the (critical) Kohn--Sham equation in two and three dimensions, i.e.,\[ \mathrm{i} \partial_t {\gamma} = \Big[-\frac{1}{2}\Delta + \lambda \, |\cdot|^{-1} \ast \rho_{{\gamma}} + \mu \,…