Related papers: Projected Augmented Waves (PAW): extended resoluti…
The projector augmented wave (PAW) method of Bl\"ochl linearly maps smooth pseudo wavefunctions to the highly oscillatory all-electron DFT orbitals. Compared to norm-conserving pseudopotentials (NCPP), PAW has the advantage of lower kinetic…
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…
Partial-wave analyses (PWA) are an essential tool for studying resonance structures in decays with hadronic multi-body final states. For several years, more model-independent approaches to such analyses have been used for various decay…
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…
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…
We analyze in detail the error that arises from the linearization in linearized augmented-plane-wave (LAPW) basis functions around predetermined energies $E_l$ and show that it can lead to undesirable dependences of the calculated results…
The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has…
In solid-state physics, energies of crystals are usually computed with a plane-wave discretization of Kohn-Sham equations. However the presence of Coulomb singularities requires the use of large plane-wave cut-offs to produce accurate…
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…
We present valence electron Compton profiles calculated within the density-functional theory using the all-electron full-potential projector augmented-wave method (PAW). Our results for covalent (Si), metallic (Li, Al) and hydrogen-bonded…
We provide accurate projected augmented wave (PAW) datasets for rare-earth (RE) elements with some suggested Hubbard U values allowing efficient plane-wave calculations. Solid state tests of generated datasets were performed on rare-earth…
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…
Photoacoustic imaging (PAI) is a non-invasive imaging modality that detects the ultrasound signal generated from tissue with light excitation. Photoacoustic computed tomography (PACT) uses unfocused large-area light to illuminate the target…
A new implementation of the GW approximation (GWA) based on the all-electron Projector-Augmented-Wave method (PAW) is presented, where the screened Coulomb interaction is computed within the Random Phase Approximation (RPA) instead of the…
The variation after projection (VAP) method is expected to be an efficient way of getting the optimized nuclear wave functions, so that they can be as close as possible to the exact shell model ones. However, we found there are two…
Large scale electronic structure calculations require modern high performance computing (HPC) resources and, as important, mature HPC applications that can make efficient use of those. Real-space grid-based applications of Density…
A novel method based on pulse area analysis(PAA) was presented for acquisition nuclear spectrum by the digitizer. PAA method can be used as a substitute for the traditional method of pulse height analysis (PHA). In the PAA method a…
CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests,…
Motivated by the recently proposed parallel orbital-updating approach in real space method, we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue…
In this work we present a new basis set for electronic structures (Density Functional Theory (DFT)) calculations. This basis set extends Soler Williams Linearized Augmented Plane Wave (SLAPW) basis sets by allowing variable Muffin Tin (MT)…