Related papers: The Projector Augmented-wave Method
Ultrasound plane wave imaging is a cutting-edge technique that enables high frame-rate imaging. However, one challenge associated with high frame-rate ultrasound imaging is the high noise associated with them, hindering their wider…
Quantitative phase imaging has become a topic of considerable interest in the microscopy community. We have recently described one such technique based on the use of a partitioned detection aperture, which can be operated in a single shot…
In this paper, we extend the conventional plane wave expansion method in 3D anisotropic photonic crystal to be able to calculate the complex $\mathbf{k}$ even if permittivity and permeability are complex numbers or the functions of…
The density weighted average derivative (DWAD) of a regression function is a canonical parameter of interest in economics. Classical first-order large sample distribution theory for kernel-based DWAD estimators relies on tuning parameter…
This paper presents a new algorithm, Accelerated Wirtinger Flow (AWF), for ptychographic image reconstruction from phaseless diffraction pattern measurements. AWF is based on combining Nesterov's acceleration approach with Wirtinger…
This work introduces Differential Wavelet Amplifier (DWA), a drop-in module for wavelet-based image Super-Resolution (SR). DWA invigorates an approach recently receiving less attention, namely Discrete Wavelet Transformation (DWT). DWT…
Two-dimensional (2D) materials that exhibit charge density waves (CDWs) have generated many research endeavors in the hopes of employing their exotic properties for various quantum-based technologies. Early investigations surrounding CDWs…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
We present a scheme for the calculation of linear optical properties by the all-electron full-potential linearized augmented planewave (LAPW) method. A summary of the theoretical background for the derivation of the dielectric tensor within…
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)…
In contrast to wave functions in nonrelativistic quantum mechanics interpreted as probability amplitudes, wave functions in relativistic quantum mechanics have generalized meanings such as charge-density amplitudes, energy-density…
Accurate and efficient prediction of three-dimensional (3D) fields in wave interactions with large, complex-shaped objects is essential for applications in electromagnetic computation, computer graphics, optical metrology, and freeform…
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…
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…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
We describe a new data collection scheme for optical diffusion tomography in which plane wave illumination is combined with multiple projections in the slab imaging geometry. Multiple projection measurements are performed by rotating the…
Random Projection is a foundational research topic that connects a bunch of machine learning algorithms under a similar mathematical basis. It is used to reduce the dimensionality of the dataset by projecting the data points efficiently to…
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…
Photoacoustic computed tomography (PACT) is an emerging computed imaging modality that exploits optical contrast and ultrasonic detection principles to form images of the absorbed optical energy density within tissue. When the imaging…