Related papers: High-order finite element method for atomic struct…
A robust and general solver for the radial Schr\"odinger, Dirac, and Kohn--Sham equations is presented. The formulation admits general potentials and meshes: uniform, exponential, or other defined by nodal distribution and derivative…
In this paper, we introduce a highly accurate and efficient numerical solver for the radial Kohn--Sham equation. The equation is discretized using a high-order finite element method, with its performance further improved by incorporating a…
In the present work, we investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density functional theory. We first investigate the robustness of viable…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
In contrast with the diffusion equation which smoothens the initial data to $C^\infty$ for $t>0$ (away from the corners/edges of the domain), the subdiffusion equation only exhibits limited spatial regularity. As a result, one generally…
We present a high-precision solution of Dirac equation by numerically solving the minmax two-center Dirac equation with the finite element method (FEM). The minmax FEM provide a highly accurate benchmark result for systems with light or…
Finite size scaling for the Schr\"{o}dinger equation is a systematic approach to calculate the quantum critical parameters for a given Hamiltonian. This approach has been shown to give very accurate results for critical parameters by using…
The Feynman-Kac equation governs the distribution of the statistical observable -- functional, having wide applications in almost all disciplines. After overcoming challenges from the time-space coupled nonlocal operator and the possible…
In this article we are going to study the FEM solution to the Density Functional description of Helium. Solving self-consistently including electron-electron repulsion and exchange-correlation effects. This project will be split in four…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
The finite element method (FEM) is a cornerstone numerical technique for solving partial differential equations (PDEs). Here, we present $\textbf{Qu-FEM}$, a fault-tolerant era quantum algorithm for the finite element method. In contrast to…
We show how the high order finite element spaces of differential forms due to Raviart-Thomas-N\'edelec-Hiptmair fit into the framework of finite element systems, in an elaboration of the finite element exterior calculus of…
We focus here on a class of fourth-order parabolic equations that can be written as a system of second-order equations by introducing an auxiliary variable. We design a novel second-order fully discrete mixed finite element method to…
A high-order finite element method is proposed to solve the nonlinear convection-diffusion equation on a time-varying domain whose boundary is implicitly driven by the solution of the equation. The method is semi-implicit in the sense that…
A challenging difficulty in solving the radial Dirac eigenvalue problem numerically is the presence of spurious (unphysical) eigenvalues among the correct ones that are neither related to mathematical interpretations nor to physical…
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used, where…
A numerical scheme is presented for approximating fractional order Poisson problems in two and three dimensions. The scheme is based on reformulating the original problem posed over $\Omega$ on the extruded domain…
We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real-time using higher-order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. To this…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
A finite element methodology for large classes of variational boundary value problems is defined which involves discretizing two linear operators: (1) the differential operator defining the spatial boundary value problem; and (2) a Riesz…