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

An adaptive finite element method is presented for the elastic scattering of a time-harmonic plane wave by a periodic surface. First, the unbounded physical domain is truncated into a bounded computational domain by introducing the…

The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has…

Generalized or extended finite element methods (GFEM/XFEM) are in general badly conditioned and have numerous additional degrees of freedom (DOF) compared with the FEM because of introduction of enriched functions. In this paper, we develop…

Nonlinear partial differential equations (PDEs) are crucial for modeling complex fluid dynamics and are foundational to many computational fluid dynamics (CFD) applications. However, solving these nonlinear PDEs is challenging due to the…

Quantum embedding theories are playing an increasingly important role in bridging different levels of approximation to the many body Schr\"odinger equation in physics, chemistry and materials science. In this paper, we present a linear…

Stochastic models of chemical systems are often analysed by solving the corresponding Fokker-Planck equation which is a drift-diffusion partial differential equation for the probability distribution function. Efficient numerical solution of…

We present an efficient hybrid Neural Network-Finite Element Method (NN-FEM) for solving the viscous-plastic (VP) sea-ice model. The VP model is widely used in climate simulations to represent large-scale sea-ice dynamics. However, the…

Simulating complex physical systems is crucial for understanding and predicting phenomena across diverse fields, such as fluid dynamics and heat transfer, as well as plasma physics and structural mechanics. Traditional approaches rely on…

This paper concerns with finite element approximations of a quasi-static poroelasticity model in displacement-pressure formulation which describes the dynamics of poro-elastic materials under an applied mechanical force on the boundary. To…

We present a unified framework for developing and analysing immersed finite element (IFE) spaces for solving typical elliptic interface problems with interface independent meshes. This framework allows us to construct a group of new IFE…

In this paper, a novel adaptive finite element method is proposed to solve the Kohn-Sham equation based on the moving mesh (nonnested mesh) adaptive technique and the augmented subspace method. Different from the classical self-consistent…

Finite element methods provide accurate and efficient methods for the numerical solution of partial differential equations by means of restricting variational problems to finite-dimensional approximating spaces. However, they do not…

The Kohn-Sham equation is a powerful, widely used approach for computation of ground state electronic energies and densities in chemistry, materials science, biology, and nanosciences. In this paper, we study the adaptive finite element…

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector…

In this paper, we propose a general approach called Generalized Multiscale Finite Element Method (GMsFEM) for performing multiscale simulations for problems without scale separation over a complex input space. As in multiscale finite…

In this work, we study the projective quantum eigensolver (PQE) approach to optimizing unitary coupled cluster wave functions on quantum hardware, as introduced in arXiv:2102.00345. The projective quantum eigensolver is a hybrid…

This study is motivated by the need to develop an efficient numerical model to simulate non-uniform interfacial degradation of reinforcing steel in concrete in an accelerated corrosion setup. In this study, a multi physics finite element…

Recent advances in quantum computing and their increased availability has led to a growing interest in possible applications. Among those is the solution of partial differential equations (PDEs) for, e.g., material or flow simulation.…

We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…

We introduce \texttt{featom}, an open source code that implements a high-order finite element solver for the radial Schr\"odinger, Dirac, and Kohn-Sham equations. The formulation accommodates various mesh types, such as uniform or…