Related papers: Generation of Projector Augmented-Wave atomic data…
The success behind many pseudopotential methods, such as the Projected Augmented Waves (PAW) and the Phillips-Kleinman pseudopotential methods, is that these methods are nearly all electron methods in disguise. For the Phillips-Kleinman and…
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…
We show that quasiparticle (QP) energies as calculated in the $GW$ approximation converge to the wrong value using the projector augmented wave (PAW) method, since the overlap integrals between occupied orbitals and high energy, plane wave…
Plate acoustic waves (PAW) propagating along X-axis in the Z-cut wafer of a single crystal of lithium niobate are considered theoretically and experimentally. For eight lowest PAW modes, the dispersion curves for wavenumber k(f) are…
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…
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…
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…
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…
PAWS is a tool to analyse the behaviour of weighted automata and conditional transition systems. At its core PAWS is based on a generic implementation of algorithms for checking language equivalence in weighted automata and bisimulation in…
Electric field gradients and chemical shielding tensors of the stable monoclinic crystal phase of ethanol are computed. The projector-augmented wave (PAW) and gauge-including projector-augmented wave (GIPAW) models in the periodic…
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…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
Following the approach of Yu, Singh, and Krakauer [Phys. Rev. B 43 (1991) 6411] we extended the linearized augmented plane wave code WIEN of Blaha, Schwarz, and coworkers by the evaluation of forces. In this paper we describe the approach,…
This paper introduces a novel Partial Wave Analysis Code Generator (PWACG) that automatically generates high-performance partial wave analysis codes. This is achieved by leveraging the JAX automatic differentiation library and the jinja2…
The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…
In this paper, a real-time 105-channel data acquisition platform based on FPGA for imaging will be implemented for mm-wave imaging systems. PC platform is also realized for imaging results monitoring purpose. Mm-wave imaging expands our…
Beamforming in plane-wave imaging (PWI) is an essential step in creating images with optimal quality. Adaptive methods estimate the apodization weights from echo traces acquired by several transducer elements. Herein, we formulate…
The current state of the art for large-scale quantum-mechanical simulations is the planewave (PW) pseudopotential method, as implemented in codes such as VASP, ABINIT, and many others. However, since the PW method uses a global Fourier…
PyPWA is a toolkit designed to optimize parametric models describing data and generate simulated distributions according to a model. Its software has been written within the python ecosystem with the goal of performing Amplitude or Partial…
This paper reviews recent advances in photonic-assisted radio-frequency arbitrary waveform generation (RF-AWG), with emphasis on programmable ultrabroadband microwave and millimeter-wave waveforms. The key enabling components in these…