Related papers: Calculation of valence electron momentum densities…
In the Projector Augmented Wave (PAW) method, a local potential, basis functions, and projector functions form an All-Electron (AE) basis for valence wave functions in the application of Density Functional Theory (DFT). The construction of…
We construct a reference database of materials properties calculated using density-functional theory in the local or generalized-gradient approximation, and an all-electron or a projector augmented-wave (PAW) formulation, for verification…
Electron momentum density and Compton profiles in Lithium along $<100 >$, $<110>$, and $<111>$ directions are calculated using Full-Potential Linear Augmented Plane Wave basis within generalized gradient approximation. The profiles have…
A brief introduction to the projector augmented wave method is given and recent developments are reviewed. The projector augmented wave method is an all-electron method for efficient ab-initio molecular dynamics simulations with the full…
We have implemented the so called GW approximation (GWA) based on an all-electron full-potential Projector Augmented Wave (PAW) method. For the screening of the Coulomb interaction W we tested three different plasmon-pole dielectric…
In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…
The purpose of this text is to give a self-contained description of the basic theory of the projector augmented-wave (PAW) method, as well as most of the details required to make the method work in practice. These two topics are covered in…
We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector…
In Kohn-Sham electronic structure computations, wave functions have singularities at nuclear positions. Because of these singularities, plane-wave expansions give a poor approximation of the eigenfunctions. In conjunction with the use of…
A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…
The Projected Augmented Waves (PAW) method is based on a linear transformation between the pseudo wavefunctions and the all electron wavefunctions. To obtain high accuracy with this method, it is important that the local part of the linear…
The main goal of electronic structure methods is to solve the Schroedinger equation for the electrons in a molecule or solid, to evaluate the resulting total energies, forces, response functions and other quantities of interest. In this…
A Projector Augmented Wave (PAW) atomic data file is needed to be generated for each element, and plays in the PAW method the role of the pseudopotential file for norm-conserving (NC) or ultra-soft (US) plane wave calculations. In this…
The so-called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U) has been implemented within the all-electron projector augmented-wave method (PAW), and then used to compute the insulating antiferromagnetic…
We present an implementation of the linear density response function within the projector-augmented wave (PAW) method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response…
In this article, a numerical analysis of the projector augmented-wave (PAW) method is presented, restricted to the case of dimension one with Dirac potentials modeling the nuclei in a periodic setting. The PAW method is widely used in…
We present an ab-initio density-functional-theory approach for calculating electron-phonon interactions within the projector augmented-wave method. The required electron-phonon matrix elements are defined as the second derivative of the…
The projector-augmented wave (PAW) method is one of the approaches that are widely used to approximately treat core electrons and thus to speed-up plane-wave basis set electronic structure calculations. However, PAW involves approximations…
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…
This work reports on high resolution photoelectron spectroscopy for the valence band of Co2Mn(1-x)Fe(x)Si (x=0,0.5,1) excited by photons of about 8 keV energy. The measurements show a good agreement to calculations of the electronic…