Related papers: Efficient Real Space Solution of the Kohn-Sham Equ…
We study the general problem of mixing for ab-initio quantum-mechanical problems. Guided by general mathematical principles and the underlying physics, we propose a multisecant form of Broydens second method for solving the self-consistent…
In [Dai et al, Multi. Model. Simul., 2020], a structure-preserving gradient flow method was proposed for the ground state calculation in Kohn-Sham density functional theory, based on which a linearized method was developed in [Hu, et al,…
We propose a novel numerical algorithm for computing the electronic structure related eigenvalue problem of incommensurate systems. Unlike the conventional practice that approximates the system by a large commensurate supercell, our…
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 present a new finite volume scheme for anisotropic heterogeneous diffusion problems on unstructured irregular grids, which simultaneously gives an approximation of the solution and of its gradient. In the case of simplicial meshes, the…
To improve the computational efficiencies of the real-space orbital-free density functional theory, this work develops a new single-grid solver by directly providing the closed-form solution to the inner iteration and using an improved…
In this paper, the stabilized finite element approximation of the Stokes eigenvalue problems is considered for both the two-field (displacement-pressure) and the three-field (stress-displacement-pressure) formulations. The method presented…
Physics-informed neural network (PINN) is a data-driven approach to solve equations. It is successful in many applications; however, the accuracy of the PINN is not satisfactory when it is used to solve multiscale equations. Homogenization…
We present a matrix-free GPU multigrid preconditioner with algebraically consistent coarsening for solving Poisson equations on adaptive octree grids with irregular domains. Within uniform-resolution regions, the coarsening satisfies the…
In this paper, we propose a novel eigenpair-splitting method, inspired by the divide-and-conquer strategy, for solving the generalized eigenvalue problem arising from the Kohn-Sham equation. Unlike the commonly used domain decomposition…
A high-order accurate adjoint-based optimization framework is presented for unsteady multiphysics problems. The fully discrete adjoint solver relies on the high-order, linearly stable, partitioned solver introduced in [1], where different…
We propose in this paper a multilevel correction method to solve optimal control problems constrained by elliptic equations with the finite element method. In this scheme, solving optimization problem on the finest finite element space is…
We consider geometric multigrid methods for the solution of linear systems arising from isogeometric discretizations of elliptic partial differential equations. For classical finite elements, such methods are well known to be fast solvers…
This paper introduces an efficient approach for solving the Electric Field Integral Equation (EFIE) with high-order accuracy by explicitly enforcing the continuity of the impressed current densities across boundaries of the surface patch…
A highly recurrent traditional bottleneck in applied mathematics, for which the most popular codes (Mathematica and Matlab) do not offer a solution, is to find all the real solutions of a system of N nonlinear equations in a certain finite…
A multiscale numerical method is proposed for the solution of semi-linear elliptic stochastic partial differential equations with localized uncertainties and non-linearities, the uncertainties being modeled by a set of random parameters. It…
We propose a novel mathematical method to construct an exact polytropic sphere in self-gravitating hydrostatic equilibrium, improving the non-linear Poisson equation. The central boundary condition for the present equation requires a ratio…
In this paper, we present a sparse grid-based Monte Carlo method for solving high-dimensional semi-linear nonlocal diffusion equations with volume constraints. The nonlocal model is governed by a class of semi-linear partial…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
We present a new numerical method for the isometric embedding of 2-geometries specified by their 2-metrics in three dimensional Euclidean space. Our approach is to directly solve the fundamental embedding equation supplemented by six…