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The virtual element method (VEM) allows discretization of elasticity and plasticity problems with polygons in 2D and polyhedrals in 3D. The polygons (and polyhedrals) can have an arbitrary number of sides and can be concave or convex. These…
The characteristic decomposition for GRMHD is not known in a form useful for current numerical simulations. This prevents us from using the most accurate known computational methods, such as full-wave Riemann solvers. In this paper, we…
Interfaces between two fluids are ubiquitous and of special importance for industrial applications, e.g., stabilisation of emulsions. The dynamics of fluid-fluid interfaces is difficult to study because these interfaces are usually…
We consider numerical algorithms for the simulation of the rheology of two-dimensional vesicles suspended in a viscous Stokesian fluid. The vesicle evolution dynamics is governed by hydrodynamic and elastic forces. The elastic forces are…
In this paper we propose a novel thermodynamically compatible finite volume scheme for the numerical solution of the equations of magnetohydrodynamics (MHD) in one and two space dimensions. As shown by Godunov in 1972, the MHD system can be…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
Bosonic exchange symmetry leads to fascinating quantum phenomena, from exciton condensation in quantum materials to the superfluidity of liquid Helium-4. Unfortunately, path integral molecular dynamics (PIMD) simulations of bosons are…
This study presents a finite element and virtual element (FE-VE) coupled method for thermomechanical analysis in electronic packaging structures. The approach partitions computational domains strategically, employing FEM for regular…
We present the theory, algorithms and implementation of a parallel finite-volume algorithm for the solution of the incompressible magnetohydrodynamic (MHD) equations using unstructured grids that are applicable for a wide variety of…
The axisymmetric form of the hydrodynamic equations within the smoothed particle hydrodynamics (SPH) formalism is presented and checked using idealized scenarios taken from astrophysics (free fall collapse, implosion and further pulsation…
We investigate the electronic structure of methanimine (CH2NH) and water (H2O) molecules in an effort to locate conical intersections (CIs) using variational quantum algorithms. Our approach implements and compares a range of hybrid…
We present an efficient and accurate immersed boundary (IB) finite element (FE) solver for numerically solving incompressible Navier--Stokes equations. Particular emphasis is given to internal flows with complex geometries (blood flow in…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
In this paper, we introduce a new approach for constructing robust well-balanced numerical methods for the one-dimensional Saint-Venant system with and without the Manning friction term. Following the idea presented in [R. Abgrall, Commun.…
Since a transcendental equation is involved in vapor liquid equilibrium (VLE) calculations with a cubic equation of state (EoS), any exact solution has to be carried out numerically with an iterative approach [1,2]. This causes significant…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
Simulations of nano- to micro-meter scale fluidic systems under thermal gradients require consistent mesoscopic methods accounting for both hydrodynamic interactions and proper transport of energy. One such method is dissipative particle…
The vortex particle method (VPM) is a mesh-free approach to computational fluid dynamics (CFD) solving the Navier-Stokes equations in their velocity-vorticity form. The VPM uses a Lagrangian scheme, which not only avoids the hurdles of mesh…
In this paper we present a new regularized electric flux volume integral equation (D-VIE) for modeling high-contrast conductive dielectric objects in a broad frequency range. This new formulation is particularly suitable for modeling…
We introduce a finite-volume numerical scheme for solving stochastic gradient-flow equations. Such equations are of crucial importance within the framework of fluctuating hydrodynamics and dynamic density functional theory. Our proposed…