Related papers: The Projector Augmented-wave Method
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…
The realistic description of correlated electron systems has taken an important step forward a few years ago as the combination of density functional methods and the dynamical mean-field theory was conceived. This framework allows access to…
This invited talk will present recent projection mapping technologies for augmented reality. First, fundamental technologies are briefly explained, which have been proposed to overcome the technical limitations of ordinary projectors.…
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…
We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…
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…
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 present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
In this paper, we propose a simple but effective semantic part-based weighting aggregation (PWA) for image retrieval. The proposed PWA utilizes the discriminative filters of deep convolutional layers as part detectors. Moreover, we propose…
Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…
Machine-learning models can be trained to predict the converged electron charge density of a density functional theory (DFT) calculation. In general, the value of the density at a given point in space is invariant under global translations…
In this work we present a new method for basis set generation for electronic structure calculations of crystalline solids. This procedure is aimed at applications to Density Functional Theory (DFT). In this construction, Energy Window…
Accurate and fast modeling of electric fields in layered structures have a great scientific and practical value. Prevalent method for that is transfer-matrix method. However, transfer matrix method is limited to infinite plane wave…
D-Wave only guarantees to support coefficients with 4 to 5 bits of resolution or precision. This paper describes a method to extend the functionality of the D-Wave to solve problems that require the support of higher precision coefficients.
Density functional theory plus $U$ (DFT+$U$) is one of the most efficient first-principles methods to simulate the cold pressure properties of strongly-correlated materials. However, the applicability of DFT+$U$ at ultra-high pressure is…
Diffusion-weighted imaging (DWI) is a powerful non-invasive tool which is widely used in clinical routine. Mostly, apparent diffusion coefficient maps are acquired, which cannot be directly related to cellular structure. More recently it…
In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different…
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different…
We demonstrate enhanced wave-like character of diffuse photon density waves (DPDW) in an amplifying random medium. The amplifying nature makes it contingent to choose the wave solution that grows inside the amplifying medium, and has a…
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…