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In this paper we present and analyse a discontinuous Galerkin finite element method (DGFEM) for the approximation of solutions to elliptic partial differential equations in nondivergence form, with oblique boundary conditions, on curved…
Density functional theory (DFT) is an indispensable ab initio method in both quantum chemistry and condensed matter physics. Based on recent advancements in reduced density matrix functional theory (RDMFT), a variant of DFT that is believed…
In this paper, we consider Maxwell's equations in linear dispersive media described by a single-pole Lorentz model for electronic polarization. We study two classes of commonly used spatial discretizations: finite difference methods (FD)…
Diffuse domain methods (DDMs) have gained significant attention for solving partial differential equations (PDEs) on complex geometries. These methods approximate the domain by replacing sharp boundaries with a diffuse layer of thickness…
The aim of this paper is to study the recovery of a spatially dependent potential in a (sub)diffusion equation from overposed final time data. We construct a monotone operator one of whose fixed points is the unknown potential. The…
The Fractional Diffusion Equation (FDE) is a mathematical model that describes anomalous transport phenomena characterized by non-local and long-range dependencies which deviate from the traditional behavior of diffusion. Solving this…
Dark-field X-ray Microscopy (DFXM) is a novel diffraction-based imaging technique that non-destructively maps the local deformation from crystalline defects in bulk materials. While studies have demonstrated that DFXM can spatially map 3D…
In "I. Smears, E. S\"{u}li, \emph{Discontinuous Galerkin finite element approximation of nondivergence form elliptic equations with Cord\'{e}s coefficients. SIAM J. Numer Anal., 51(4):2088-2106, 2013}" the authors designed and analysed a…
Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that occur in electronic, catalytic, and energy storage devices.…
The discontinuous Galerkin (DG) method is an established method for computing approximate solutions of partial differential equations in many applications. Unlike continuous finite elements, in DG methods, numerical fluxes are used to…
In this paper, we propose a weak formulation of the singular diffusion equation subject to the dynamic boundary condition. The weak formulation is based on a reformulation method by an evolution equation including the subdifferential of a…
A method of estimating all eigenvalues of a preconditioned discretized scalar diffusion operator with Dirichlet boundary conditions has been recently introduced in T. Gergelits, K.A. Mardal, B.F. Nielsen, Z. Strako\v{s}: Laplacian…
Quantum information processing has greatly increased interest in the phenomenon of environmentally-induced decoherence. The spin boson model is widely used to study the interaction between a spin-modelling a quantum particle moving in a…
We explore the derivation of interatomic exchange interactions in ferromagnets within density-functional theory (DFT) and the mapping of DFT results onto a spin Hamiltonian. We delve into the problem of systems comprising atoms with strong…
We describe and analyze a quasi-Trefftz DG method for solving boundary value problems for the homogeneous diffusion-advection-reaction equation with piecewise-smooth coefficients. Trefftz schemes are high-order Galerkin methods whose…
In this work an activator-depleted reaction-diffusion system is investigated on polar coordinates with the aim of exploring the relationship and the corresponding influence of domain size on the types of possible diffusion-driven…
In this paper, we discuss the 2D convection-diffusion-reaction equation with variable smooth coefficients and the Dirichlet boundary condition on a complicated, thin, and curved domain. We propose the fourth-order compact FDM at every grid…
This dissertation is concerned with understanding and analyzing some of the effects of diffraction in the near field. The contributions of homogeneous and of evanescent waves to two-dimensional near-field diffraction patterns of scalar…
We extend the nonequilibrium dynamical mean field (DMFT) formalism to inhomogeneous systems by adapting the "real-space" DMFT method to Keldysh Green's functions. Solving the coupled impurity problems using strong-coupling perturbation…
Stimuli-responsive macromolecules display large conformational changes during their dynamics, sometimes switching states, and are an integral property for the development of soft functional materials. Here, we introduce a mean-field…