Related papers: A convergence analysis of a structure-preserving g…
We use the general framework of summation-by-parts operators to construct conservative, energy-stable, and well-balanced semidiscretizations of two different nonlinear systems of dispersive shallow water equations with varying bathymetry:…
A complete solution to the inverse problem of Kohn-Sham (KS) density functional theory is proposed. Our method consists of two steps. First, the effective KS potential is determined from the ground state density of a given system. Then, the…
This work presents a conforming finite-element scheme for the non-isothermal Allen-Cahn-Navier-Stokes system, incorporating periodic, closed, and thermal boundary conditions. The system comprises the incompressible Navier-Stokes equations…
We propose and analyze structure-preserving parametric finite element methods (SP-PFEM) for evolution of a closed curve under different geometric flows with arbitrary anisotropic surface energy $\gamma(\boldsymbol{n})$ for…
We present an overview of recent developments on the convergence analysis of numerical methods for inviscid multidimensional compressible flows that preserve underlying physical structures. We introduce the concept of generalized solutions,…
Linear-scaling techniques for Kohn-Sham density functional theory (KS-DFT) are essential to describe the ground state properties of extended systems. Still, these techniques often rely on the locality of the density matrix or on accurate…
The ground state energy of a many-electron system can be approximated by an variational approach in which the total energy of the system is minimized with respect to one and two-body reduced density matrices (RDM) instead of many-electron…
A detailed account of the Kohn-Sham algorithm from quantum chemistry, formulated rigorously in the very general setting of convex analysis on Banach spaces, is given here. Starting from a Levy-Lieb-type functional, its convex and lower…
We perform a convergence analysis of a discrete-in-time minimization scheme approximating a finite dimensional singularly perturbed gradient flow. We allow for different scalings between the viscosity parameter $\varepsilon$ and the time…
This article presents numerical investigations on accuracy and convergence properties of several numerical approaches for simulating steady state flows in heterogeneous aquifers. Finite difference, finite element, discontinuous Galerkin,…
A thesis providing a pedagogical introduction to the problem of achieving self-consistency in density functional theory. Contained is an introduction to the framework of Kohn-Sham density functional theory, leading then to the…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
We present a subspace projection technique to conduct large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization. The proposed method treats both metallic and insulating materials in a single…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
We present a thermodynamically consistent phase-field model for simulating fluid transport across semi-permeable membranes, with a particular focus on osmotic pressure effects. The model extends the classical Navier-Stokes-Cahn-Hilliard…
We present a real-space adaptive-coordinate method, which combines the advantages of the finite-difference approach with the accuracy and flexibility of the adaptive coordinate method. The discretized Kohn-Sham equations are written in…
We present a method for electronic structure calculations that retains all of the advantages of real space and addresses the inherent inefficiency of a regular grid, which has equal precision everywhere. The computations are carried out on…
In this paper, two efficient and magnetization norm preserving numerical schemes based on the scalar auxiliary variable (SAV) method are developed for calculating the ground state in micromagnetic structures. The first SAV scheme is based…
The density functional theory originally developed by Hohenberg, Kohn and Sham provides a rigorous conceptual framework for dealing with inhomogeneous interacting Fermi systems. We extend this approach to deal with inhomogeneous interacting…
Based on the numerical method proposed in [G. Hu, X. Xie, F. Xu, J. Comput. Phys., 355 (2018), 436-449.] for Kohn-Sham equation, further improvement on the efficiency is obtained in this paper by i). designing a numerical method with the…