Related papers: Partition of unity finite element method for quant…

The Finite Element Method (FEM) is a powerful computational tool for solving partial differential equations (PDEs). Although commercial and open-source FEM software packages are widely available, an independent implementation of FEM…

We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…

We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral domains, each of which spanned by an independent diagonal…

Current implementations of the Variational Quantum Eigensolver (VQE) technique for solving the electronic structure problem involve splitting the system qubit Hamiltonian into parts whose elements commute within their single qubit…

Over the past decade, Finite Element Method (FEM) has served as a foundational numerical framework for approximating the terms of Time Series Expansion (TSE) as solutions to transient Partial Differential Equation (PDE). However, the…

We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…

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…

Fourier solvers have become efficient tools to establish structure-property relations in heterogeneous materials. Introduced as an alternative to the Finite Element (FE) method, they are based on fixed-point solutions of the…

To obtain the highest confidence on the correction of numerical simulation programs for the resolution of Partial Differential Equations (PDEs), one has to formalize the mathematical notions and results that allow to establish the soundness…

This paper introduces a new weak Galerkin (WG) finite element method for second order elliptic equations on polytopal meshes. This method, called WG-FEM, is designed by using a discrete weak gradient operator applied to discontinuous…

This paper describes the use of the corotational cut Finite Element Method (FEM) for real-time surgical simulation. Users only need to provide a background mesh which is not necessarily conforming to the boundaries/interfaces of the…

In this paper we propose a new stable and accurate approximation technique which is extremely effective for interpolating large scattered data sets. The Partition of Unity (PU) method is performed considering Radial Basis Functions (RBFs)…

Simulations of quantum matter rely mainly on Kohn-Sham density functional theory (DFT), which often fails for strongly correlated systems. Quantum embedding (QE) theories address this limitation by mapping the system onto an auxiliary…

Partition of unity methods (PUM) are of domain decomposition type and provide the opportunity for multiscale and multiphysics numerical modeling. Within the PUM global-local enrichment scheme [1, 2] different physical models can exist to…

The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…

The plane wave method is most widely used for solving the Kohn-Sham equations in first-principles materials science computations. In this procedure, the three-dimensional (3-dim) trial wave functions' fast Fourier transform (FFT) is a…

We propose an efficient and accurate parametric finite element method (PFEM) for solving sharp-interface continuum models for solid-state dewetting of thin films with anisotropic surface energies. The governing equations of the…

We introduce a new Eulerian simulation framework for liquid animation that leverages both finite element and finite volume methods. In contrast to previous methods where the whole simulation domain is discretized either using the finite…

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 this manuscript we present a novel and efficient numerical method for the compressible viscous and resistive MHD equations for all Mach number regimes. The time-integration strategy is a semi-implicit splitting, combined with a hybrid…