Related papers: A convergence analysis of a structure-preserving g…
A myriad of phenomena in materials science and chemistry rely on quantum-level simulations of the electronic structure in matter. While moving to larger length and time scales has been a pressing issue for decades, such large-scale…
This paper presents a rigorous convergence analysis of the $L^{p+1}$-normalized gradient flow with asymptotic Lagrange multiplier (GFALM) method for computing the action ground state of the nonlinear Schr\"odinger equation in the focusing…
High mesh quality plays a crucial role in maintaining the stability of solutions in geometric flow problems. Duan and Li [Duan & Li, SIAM J. Sci. Comput. 46 (1) (2024) A587-A608] applied the minimal deformation (MD) formulation to propose…
We develop structure preserving schemes for a class of nonlinear mobility continuity equation. When the mobility is a concave function, this equation admits a form of gradient flow with respect to a Wasserstein-like transport metric. Our…
In the present study, the multiphase volume distribution problem, where there can be an arbitrary number of phases, is addressed using a consistent and conservative volume distribution algorithm. The proposed algorithm satisfies the…
We investigate discretization strategies for a recently introduced class of energy-based models. The model class encompasses classical port-Hamiltonian systems, generalized gradient flows, and certain systems with algebraic constraints. Our…
An extended Maxwell viscoelastic model with a relaxation parameter is studied from mathematical and numerical points of view. It is shown that the model has a gradient flow property with respect to a viscoelastic energy. Based on the…
In this paper, we propose stochastic structure-preserving schemes to compute the effective diffusivity for particles moving in random flows. We first introduce the motion of particles using the Lagrangian formulation, which is modeled by…
The form and evolution of multi-phase biomembranes is of fundamental importance in order to understand living systems. In order to describe these membranes, we consider a mathematical model based on a Canham--Helfrich--Evans two-phase…
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…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
In this work, we develop a novel numerical scheme to solve the classical Keller--Segel (KS) model which simultaneously preserves its intrinsic mathematical structure and achieves optimal accuracy. The model is reformulated into a gradient…
We present an unambiguous formulation for the total energy density within density-functional theory. We propose that it be used as a tool for the interpretation of computed energy and electronic structure changes during structural…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. The recently developed adaptive local basis functions form an accurate and systematically improvable basis set for solving Kohn-Sham density…
The main contribution of this paper is the formulation of a diffuse approximation method(DAM), for two-dimensional channel flows. The proposed method is based on the vorticity-streamfunction formulation. The DAM which estimates derivates of…
Currently existing energy-stable parametric finite element methods for surface diffusion flow and other flows are usually limited to first-order accuracy in time. Designing a high-order algorithm for geometric flows that can also be…
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…
Modeling complex systems that evolve toward equilibrium distributions is important in various physical applications, including molecular dynamics and robotic control. These systems often follow the stochastic gradient descent of an…
Informed by an abstraction of Kohn-Sham computation called a KS machine, a functional analytic perspective is developed on mathematical aspects of density functional theory. A natural semantics for the machine is bivariate, consisting of a…