Related papers: Spectral finite-element formulation of the optimiz…
In this paper, we propose the unfitted spectral element method for solving elliptic interface and corresponding eigenvalue problems. The novelty of the proposed method lies in its combination of the spectral accuracy of the spectral element…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…
In moving mesh methods, the underlying mesh is dynamically adapted without changing the connectivity of the mesh. We specifically consider the generation of meshes which are adapted to a scalar monitor function through equidistribution.…
The question of nuclear response functions in a homogeneous medium is examined. A general method for calculating response functions in the random phase approximation (RPA) with exchange is presented. The method is applicable for…
In this paper a resummation method inspired by the renormalization-group improvement is applied to the one-loop effective potential (EP) in massive scalar $\phi^4$ model at $T\neq0$. By investigating the phase structure of the model at $T…
The allotropes of boron continue to challenge structural elucidation and solid-state theory. Here we use machine learning combined with random structure searching (RSS) algorithms to systematically construct an interatomic potential for…
The finite element method (FEM) is a well-established numerical method for solving partial differential equations (PDEs). However, its mesh-based nature gives rise to substantial computational costs, especially for complex multiscale…
In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…
Exact inference in the linear regression model with spike and slab priors is often intractable. Expectation propagation (EP) can be used for approximate inference. However, the regular sequential form of EP (R-EP) may fail to converge in…
The finite element methods (FEM) are important techniques in engineering for solving partial differential equations, but they depend heavily on element shape quality for stability and good performance. In this paper, we introduce the…
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…
We develop a new $C^{\,0}$-continuous Petrov-Galerkin spectral element method for one-dimensional fractional elliptic problems of the form ${}_{0}{\mathcal{D}}_{x}^{\alpha} u(x) - \lambda u(x) = f(x)$, $\alpha \in (1,2]$, subject to…
We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform…
This paper presents a novel approach for solving fourth-order phase-field models in brittle fracture mechanics using the Interior Penalty Finite Element Method (IP-FEM). The fourth-order model improves numerical stability and accuracy…
The main purpose of this article is to facilitate the implementation of space-time finite element methods in four-dimensional space. In order to develop a finite element method in this setting, it is necessary to create a numerical…
In this paper a mixed spectral element formulation is presented for planar, linear elasticity. The degrees of freedom for the stress are integrated traction components, i.e. surface force components. As a result the tractions between…
We present a novel probabilistic finite element method (FEM) for the solution and uncertainty quantification of elliptic partial differential equations based on random meshes, which we call random mesh FEM (RM-FEM). Our methodology allows…
We construct correlation-consistent effective core potentials (ccECPs) for a selected set of heavy atoms and f-elements that are of significant current interest in materials and chemical applications, including Y, Zr, Nb, Rh, Ta, Re, Pt,…
We present numerical experiments for geophysics electromagnetic (EM) modeling based upon high-order edge elements and supervised $h+p$ refinement approaches on massively parallel computers. Our high-order $h+p$ refinement strategy is based…
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…