Related papers: Spectral finite-element formulation of the optimiz…
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…
Using the adiabatic connection, we formulate the free energy in terms of the correlation function of a fictitious system, $h_{\lambda}({\bf r},{\bf r}')$, where $\lambda$ determines the interaction strength. To obtain $h_{\lambda}({\bf…
We discuss the $p$- and the $hp$-versions of the virtual element method for the approximation of eigenpairs of elliptic operators with a potential term on polygonal meshes. An application of this model is provided by the Schr\"odinger…
In this paper, gradient-based optimization methods are combined with finite-element modeling for improving electric devices. Geometric design parameters are considered by affine decomposition of the geometry or by the design element…
We consider finite element methods of multiscale type to approximate solutions for two-dimensional symmetric elliptic partial differential equations with heterogeneous $L^\infty$ coefficients. The methods are of Galerkin type and follow the…
In our work we focus on the accurate computation of light propagation in finite size photonic crystal structures with the finite element method (FEM). We discuss how we utilize numerical concepts like high-order finite elements, transparent…
The $hp$-adaptive finite element method (FEM) - where one independently chooses the mesh size ($h$) and polynomial degree ($p$) to be used on each cell - has long been known to have better theoretical convergence properties than either $h$-…
A natural extension of the descriptors used in the Spectral Neighbor Analysis Potential (SNAP) method is derived to treat atomic interactions in chemically complex systems. Atomic environment descriptors within SNAP are obtained from a…
This paper is concerned with error estimates of the fully discrete generalized finite element method (GFEM) with optimal local approximation spaces for solving elliptic problems with heterogeneous coefficients. The local approximation…
This paper introduces a new weak Galerkin (WG) finite element method for second order elliptic equations on polytopal meshes. This method, called WG-FEM, is designed by using a discrete weak gradient operator applied to discontinuous…
Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism.…
We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that…
This paper serves as our first effort to develop a new triangular spectral element method (TSEM) on unstructured meshes, using the rectangle-triangle mapping proposed in the conference note [21]. Here, we provide some new insights into the…
We take an additional step towards the optimization of the novel finite-range pseudopotential at constrained Hartree-Fock-Bogolyubov level and implement an optimization procedure within an axial code using harmonic oscillator basis. We…
We present a multiscale mixed finite element method for solving second order elliptic equations with general $L^{\infty}$-coefficients arising from flow in highly heterogeneous porous media. Our approach is based on a multiscale spectral…
We construct a finite element like scheme for fully non-linear integro-partial differential equations arising in optimal control of jump-processes. Special cases of these equations include optimal portfolio and option pricing equations in…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
We present a method to approximate post-Hartree-Fock correlation energies by using approximate natural orbitals obtained by the random phase approximation (RPA). We demonstrate the method by applying it to the helium atom, the hydrogen and…
In this work, we propose an adaptive spectral element algorithm for solving nonlinear optimal control problems. The method employs orthogonal collocation at the shifted Gegenbauer-Gauss points combined with very accurate and stable…
The dynamics of spontaneous emission of an atomic system is studied in the framework of an open quantum system. The resulting quantum master equation for the atomic system is non hermitian. The generator $\mathcal{L}$ can possess…