Related papers: Isogeometric analysis in electronic structure calc…
One of the major issues in the computational mechanics is to take into account the geometrical complexity. To overcome this difficulty and to avoid the expensive mesh generation, geometrically unfitted methods, i.e. the numerical methods…
In this article we suggest two discretization methods based on isogeometric analysis (IGA) for planar linear elasticity. On the one hand, we apply the well-known ansatz of weakly imposed symmetry for the stress tensor and obtain a…
Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…
Isogeometric analysis is a recently developed framework based on finite element analysis, where the simple building blocks in geometry and solution space are replaced by more complex and geometrically-oriented compounds. Box splines are an…
In this paper, we discuss the application of the Generalized Finite Element Method (GFEM) to approximate the solutions of quasilinear elliptic equations with multiple interfaces in one dimensional space. The problem is characterized by…
In this work, we aim to develop energy-stable parametric finite element approximations for a sharp-interface model with strong surface energy anisotropy, which is derived from the first variation of an energy functional composed of…
In this paper, we propose a geometrically nonlinear spectral shell element based on Reissner--Mindlin kinematics using a rotation-based formulation with additive update of the discrete nodal rotation vector. The formulation is provided in…
Independent component analysis (ICA) has proven useful for modeling brain and electroencephalographic (EEG) data. Here, we present a new, generalized method to better capture the dynamics of brain signals than previous ICA algorithms. We…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
An electrodynamic response of graphene to a strong electromagnetic radiation is considered. A hot electron model (HEM) is introduced and a corresponding system of nonlinear equations is formulated. Solutions of this system are found and…
This paper discusses and analyses two domain decomposition approaches for electromagnetic problems that allow the combination of domains discretised by either N\'ed\'elec-type polynomial finite elements or spline-based isogeometric…
In the present thesis, a computational framework for the analysis of the deformation and damage phenomena occurring at the micro-scale of polycrystalline materials is presented. Micro-mechanics studies are commonly performed using the…
Lattice mismatch in layered semiconductor structures with submicron length scales leads to extremely high nonuniform strains. This paper presents a finite element technique for incorporating the effects of the nonuniform strain into an…
Studying the electronic structure of defects in materials is an important subject in condensed matter physics. From a mathematical point of view, nonlinear mean-field models of localized defects in insulators are well understood. We present…
The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three…
We investigate two unconditionally energy stable invariant energy quadratization (IEQ) finite element methods (FEMs) [Chen et al. Numerical Algorithms, DOI: 10.1007/s11075-024-01910-z, 2024] for solving the Cahn-Hilliard-Navier-Stokes…
The effect of higher order continuity in the solution field by using NURBS basis function in isogeometric analysis (IGA) is investigated for an efficient mixed finite element formulation for elastostatic beams. It is based on the Hu-Washizu…
We review our previous work on the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics [Phys. Rev. B67, 104205 (2003)]. The…
Electrical machines commonly consist of moving and stationary parts. The field simulation of such devices can be very demanding if the underlying numerical scheme is solely based on a domain discretization, such as in case of the Finite…
In this article, we present a new unified finite element method (UFEM) for simulation of general Fluid-Structure interaction (FSI) which has the same generality and robustness as monolithic methods but is significantly more computationally…