Related papers: Real-space local polynomial basis for solid-state …
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…
Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…
We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…
It is shown that for every problem within dimensional regularization, using the Integration-By-Parts method, one is able to construct a set of master integrals such that each corresponding coefficient function is finite in the limit of…
The modeling of electric machines and power transformers typically involves systems of nonlinear magnetostatics or -quasistatics, and their efficient and accurate simulation is required for the reliable design, control, and optimization of…
A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation…
We present the Neural Approximated Virtual Element Method to numerically solve elasticity problems. This hybrid technique combines classical concepts from the Finite Element Method and the Virtual Element Method with recent advances in deep…
In electronic structure calculations, various material properties can be obtained by means of computing the total energy of a system as well as derivatives of the total energy w.r.t. atomic positions. The derivatives, also known as…
An efficient method for the calculation of ferromagnetic resonant modes of magnetic structures is presented. Finite-element discretization allows flexible geometries and location dependent material parameters. The resonant modes can be used…
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…
In this paper, we present a finite-element-extended boundary condition (FE-EBC) method for an efficient calculation of the electromagnetic wave scattering from inhomogeneous magneto-dielectric objects. To this end, we apply the hierarchical…
In this work, an efficient and robust isogeometric three-dimensional solid-beam finite element is developed for large deformations and finite rotations with merely displacements as degrees of freedom. The finite strain theory and…
The LDA+DMFT method is a very powerful tool for gaining insight into the physics of strongly correlated materials. It combines traditional ab-initio density-functional techniques with the dynamical mean-field theory. The core aspects of the…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…
The electronic structure of the ferroelectric crystal, NaNO$_2$, is studied by means of first-principles, local density calculations. Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA)…
An efficient multigrid method is proposed to compute the ground state solution of Bose-Einstein condensations by the finite element method based on the combination of the multigrid method for nonlinear eigenvalue problem and an efficient…
In this chapter, we demonstrate a general formulation of the Finite Element Method allowing to calculate the diffraction efficiencies from the electromagnetic field diffracted by arbitrarily shaped gratings embedded in a multilayered stack…