Related papers: Real Space Approach to Electronic-Structure Calcul…
Real-time simulation of elastic structures is essential in many applications, from computer-guided surgical interventions to interactive design in mechanical engineering. The Finite Element Method is often used as the numerical method of…
We introduce a new real space super cell approximation method for treating the electronic states of disordered systems. This method is general and allows both randomness in the on-site energies and in the hopping integrals. In the special…
We propose a finite element method for the numerical simulation of electroconvection of thin liquid crystals. The liquid is located in between two concentric circular electrodes which are either assumed to be of infinite height or slim.…
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…
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We…
A novel low complexity method to perform self-consistent electronic-structure calculations using the Kohn-Sham formalism of density functional theory is presented. Localization constraints are neither imposed nor required thereby allowing…
We present an efficient and accurate method for calculating electronic structure and related properties of random alloys with a proper treatment of local environment effects. The method is a generalization of the locally self-consistent…
We present a new pseudospectral algorithm for the calculation of the structure of atoms in strong magnetic fields. We have verified this technique for one, two and three-electron atoms in zero magnetic fields against laboratory results and…
We present a simple and efficient technique in ab initio electronic-structure calculation utilizing real-space double-grid with a high density of grid points in the vicinity of nuclei. This technique promises to greatly reduce the overhead…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…
Methods for solving Maxwell's equations are integral part of optical metrology and computational lithography setups. Applications require accurate geometrical resolution, high numerical accuracy and/or low computation times. We present a…
We present a real-space adaptive-coordinate method, which combines the advantages of the finite-difference approach with the accuracy and flexibility of the adaptive coordinate method. The discretized Kohn-Sham equations are written in…
During the last ten years, increasing efforts were made to improve and simplify the process from Computer Aided Design (CAD) modeling to a numerical simulation. It has been shown that the transition from one model to another, i.e. the…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…
We consider the numerical discretization of the time-domain Maxwell's equations with an energy-conserving discontinuous Galerkin finite element formulation. This particular formulation allows for higher order approximations of the electric…
Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed considerable progress during the past few years. Among the emerging…
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…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…