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In this paper, we will present advanced discretization methods for solving retarded potential integral equations. We employ a $C^{\infty}$-partition of unity method in time and a conventional boundary element method for the spatial…
Computable estimates for the error of finite element discretisations of parabolic problems in the $L^\infty(0,T; L^2)$ norm are developed, which exhibit constant effectivities (the ratio of the estimated error to the true error) with…
In this paper we study the inverse problem of identifying the diffusion matrix in an elliptic PDE from measurements. The convex energy functional method with Tikhonov regularization is applied to tackle this problem. For the discretization…
We present a ``coarse molecular dynamics'' approach and apply it to studying the kinetics and thermodynamics of a peptide fragment dissolved in water. Short bursts of appropriately initialized simulations are used to infer the deterministic…
We observe a significant steady-state deviation from the generalized equipartition theorem, one of the pivotal results of classical statistical mechanics, in a system of confined, laser cooled atoms. We quantify this deviation, measure its…
We present an energy conserving space discretisation of the rotating shallow water equations using compatible finite elements. It is based on an energy and enstrophy conserving Hamiltonian formulation as described in McRae and Cotter…
We develop the \textit{a posteriori} error analysis of three mixed finite element formulations for rotation-based equations in elasticity, poroelasticity, and interfacial elasticity-poroelasticity. The discretisations use $H^1$-conforming…
The first part of the cumulative thesis contains the numerical analysis of different $hp$-finite element discretizations related to two different weak formulations of a model problem in elastoplasticity with linearly kinematic hardening.…
Constraining molecules in simulations (such as with constant bond lengths and/or angles) reduces their degrees of freedom (DoF), which in turn affects temperature calculations in those simulations. When local temperatures are measured, e.g.…
A new time discretization scheme for the numerical simulation of two-phase flow governed by a thermodynamically consistent diffuse interface model is presented. The scheme is consistent in the sense that it allows for a discrete in time…
In this paper, a backward Euler method combined with finite element discretization in spatial direction is discussed for the equations of motion arising in the $2D$ Oldroyd model of viscoelastic fluids of order one with the forcing term…
The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…
Motivated by understanding the behavior of the Alternating Mirror Descent (AMD) algorithm for bilinear zero-sum games, we study the discretization of continuous-time Hamiltonian flow via the symplectic Euler method. We provide a framework…
In this paper, we consider numerical approximations for the viscous Cahn-Hilliard equation with hyperbolic relaxation. This type of equations processes energy-dissipative structure. The main challenge in solving such a diffusive system…
Large-scale dynamic inverse problems are often ill-posed due to model complexity and the high dimensionality of the unknown parameters. Regularization is commonly employed to mitigate ill-posedness by incorporating prior information and…
In this paper we propose a time discretization of a system of two parabolic equations describing diffusion-driven atom rearrangement in crystalline matter. The equations express the balances of microforces and microenergy; the two phase…
We propose explicit symplectic integrators of molecular dynamics (MD) algorithms for rigid-body molecules in the canonical and isothermal-isobaric ensembles. We also present a symplectic algorithm in the constant normal pressure and lateral…
In this study, we explore mixed-dimensional Thermo-Hydro-Mechanical (THM) models in fractured porous media accounting for Coulomb frictional contact at matrix fracture interfaces. The simulation of such models plays an important role in…
The backward differentiation formula (BDF) is a useful family of implicit methods for the numerical integration of stiff differential equations. It is well noticed that the stability and convergence of the $A$-stable BDF1 and BDF2 schemes…
A finite element discretization using a method of lines approached is proposed for approximately solving the Poisson-Nernst-Planck (PNP) equations. This discretization scheme enforces positivity of the computed solutions, corresponding to…