Related papers: Isogeometric analysis in electronic structure calc…
In order to perform electroencephalography (EEG) source reconstruction, i.e., to localize the sources underlying a measured EEG, the electric potential distribution at the electrodes generated by a dipolar current source in the brain has to…
We study the electronic structure of graphene in the presence of either sevenfolds or eightfolds by using a gauge field-theory model. The graphene sheet with topological defects is considered as a negative cone surface with infinite…
An exact arithmetic, memory efficient direct solution method for finite element method (FEM) computations is outlined. Unlike conventional black-box or low-rank direct solvers that are opaque to the underlying physical problem, the proposed…
Numerical computation of harmonic forms (typically called harmonic fields in three space dimensions) arises in various areas, including computer graphics and computational electromagnetics. The finite element exterior calculus framework…
A reference implementation of a new method in isogeometric analysis (IGA) is presented. It delivers low-cost variable-scale approximations (surrogates) of the matrices which IGA conventionally requires to be computed by element-scale…
Isogeometric analysis with the boundary element method (IGABEM) has recently gained interest. In this paper, the approximability of IGABEM on 3D acoustic scattering problems will be investigated and a new improved BeTSSi submarine will be…
This work develops novel energy-stable parametric finite element methods (ES-PFEM) for the Willmore flow and curvature-dependent geometric gradient flows of surfaces in three dimensions. The key to achieving the energy stability lies in the…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
This work is motivated by the difficulty in assembling the Galerkin matrix when solving Partial Differential Equations (PDEs) with Isogeometric Analysis (IGA) using B-splines of moderate-to-high polynomial degree. To mitigate this problem,…
An artificial intelligence-augmented Streamline Upwind/Petrov-Galerkin finite element scheme (AiStab-FEM) is proposed for solving singularly perturbed partial differential equations. In particular, an artificial neural network framework is…
This work proposes Isogeometric Analysis as an alternative to classical finite elements for simulating electric machines. Through the spline-based Isogeometric discretization it is possible to parametrize the circular arcs exactly, thereby…
In this paper we develop theoretical analysis and numerical reconstruction techniques for the solution of an inverse boundary value problem dealing with the nonlinear, time-dependent monodomain equation, which models the evolution of the…
Electronic structure calculations for compressed molecular hydrogen are performed to provide more insight into the diversity of phenomena recently observed experimentally. We perform full-potential LAPW calculations and analyze them in…
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 novel formulation based on an immersed coupling of Isogeometric Analysis (IGA) and Peridynamics (PD) for the simulation of fluid-structure interaction (FSI) phenomena for air blast. We aim to develop a practical computational…
This work extends the high-resolution isogeometric analysis approach established for scalar transport equations to the equations of gas dynamics. The group finite element formulation is adopted to obtain an efficient assembly procedure for…
Motivated by the famous and pioneering mathematical works by Perelman, Hamilton, and Thurston, we introduce the concept of using modern geometrical mathematical classifications of multi-dimensional manifolds to characterize electronic…
A novel and effective formulation that combines the eXtended IsoGeometric Approach (XIGA) and Higher-order Shear Deformation Theory (HSDT) is proposed to study the free vibration of cracked Functionally Graded Material (FGM) plates. Herein,…
The electronic structure in the vicinity of the 1-heptagonal and 1-pentagonal defects in the carbon graphene plane is investigated. Using a continuum gauge field-theory model the local density of states around the Fermi energy is calculated…
In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…