Related papers: Multi-radius Soler-Williams Augmented Plane Waves …

In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…

We present an open-source Python package, SpinWaveToolkit (SWT), for (semi-)analytical modeling of spin-wave dynamics in thin ferromagnetic films and exchange-coupled magnetic bilayers. SWT combines analytical models based on the…

An implementation of full self-consistency over the electronic density in the DFT+DMFT framework on the basis of a plane wave-projector augmented wave (PAW) DFT code is presented. It allows for an accurate calculation of the total energy in…

A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…

Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and twisted two-dimensional heterostructures. Achieving chemical…

A mixed basis all-electron full-potential method, which uses two kinds of augmented waves, the augmented plane waves and the muffin-tin orbitals simultaneously, in addition to the local orbitals, was proposed by Kotani and van Schilfgaarde…

This thesis considers channel estimation and multiuser (MU) data transmission for massive MIMO systems with fully digital/hybrid structures in mmWave channels. It contains three main contributions. In this thesis, we first propose a…

Metasurfaces, consisting of large arrays of interacting subwavelength scatterers, pose significant challenges for general-purpose computational methods due to their large electric dimensions and multiscale nature. This paper introduces an…

We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe for generating a set of localized basis functions which are…

We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham DFT based electronic structure…

Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…

Characterizing the gap eigenmode of shear Alfv\'{e}n waves (SAW) and its interaction with energetic ions is important to the success of magnetically confined fusion. Previous studies have reported an experimental observation of the spectral…

The modified long-wavelength approximation (MLWA), a next order approximation beyond the Rayleigh limit, has been applied usually only to the dipole $\ell=1$ contribution and for the range of size parameters $x$ not exceeding $x\lesssim 1$…

The Disk Loaded Waveguide (DLW) is the mostly used high frequency structure for acceleration of lightweight particles - electrons in the high energy range. In some physical experiments acceleration of more heavy particles - muons to medium…

Kohn-Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as the random-phase approximation (RPA) are limited in…

We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…

We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed…

Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…

We present a rigorous derivation of a real space Full-Potential Multiple-Scattering-Theory (FP-MST), valid both for continuum and bound states, that is free from the drawbacks that up to now have impaired its development, in particular the…

Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when…