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The immersed boundary method (IBM) of Peskin (J. Comput. Phys., 1977), and derived forms such as the projection method of Taira and Colonius (J. Comput. Phys., 2007), have been useful for simulating flow physics in problems with moving…
The efficient generation of meshes is an important step in the numerical solution of various problems in physics and engineering. We are interested in situations where global mesh quality and tight coupling to the physical solution is…
We present a fully grid-based approach for solving Hartree-Fock and all-electron Kohn-Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm…
Nonlinear optimal control problems for trajectory planning with obstacle avoidance present several challenges. While general-purpose optimizers and dynamic programming methods struggle when adopted separately, their combination enabled by a…
We present two developments for the numerical integration of a function over the Brillouin zone. First, we introduce a nonuniform grid, which we refer to as the Farey grid, that generalizes regular grids. Second, we introduce…
Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics, and quantum chemistry. The accuracy and efficiency of a…
This paper presents a grid-free simulation algorithm for the fully three-dimensional Vlasov--Poisson system for collisionless electron plasmas. We employ a standard particle method for the numerical approximation of the distribution…
Monotone finite difference methods provide stable convergent discretizations of a class of degenerate elliptic and parabolic Partial Differential Equations (PDEs). These methods are best suited to regular rectangular grids, which leads to…
The paper establishes a methodology to overcome the difficulty of dynamic frame alignment and system separation in impedance modeling of ac grids, and thereby enables impedance-based whole-system modeling of generator-converter composite…
We present a polynomial multigrid method for the nodal interior penalty formulation of the Poisson equation on three-dimensional Cartesian grids. Its key ingredient is a weighted overlapping Schwarz smoother operating on element-centered…
We present a geometric multigrid solver based on adaptive smoothed aggregation suitable for Discontinuous Galerkin (DG) discretisations. Mesh hierarchies are formed via domain decomposition techniques, and the method is applicable to fully…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
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…
Isogeometric Analysis is a variant of the finite element method, where spline functions are used for the representation of both the geometry and the solution. Splines, particularly those with higher degree, achieve their full approximation…
A common approach for generating an anisotropic mesh is the M-uniform mesh approach where an adaptive mesh is generated as a uniform one in the metric specified by a given tensor M. A key component is the determination of an appropriate…
Intelligent reflecting surfaces (IRSs) have become a vital technology for improving the spectrum and energy efficiency of forthcoming wireless networks. Nevertheless, practical implementation is obstructed by the excessive overhead…
The solution of the Poisson equation is a ubiquitous problem in computational astrophysics. Most notably, the treatment of self-gravitating flows involves the Poisson equation for the gravitational field. In hydrodynamics codes using…
We compare different Poisson solvers within the context of an electrostatic Vlasov-Poisson system. These schemes are implemented as part of the IPPL (Independent Parallel Particle Layer) library (Frey et al., 2024), which provides…
The feedback particle filter (FPF), a resampling-free algorithm proposed over a decade ago, modifies the particle filter (PF) by incorporating a feedback structure. Each particle in FPF is regulated via a feedback gain function (lacking a…