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In this article we report the release of a new program for batch processing and visualization of powder diffraction data. The program, which is free-of-charge for non-commercial use and can be obtained with its detailed documentation from…
Recent advancements in neutron and X-ray sources, instrumentation and data collection modes have significantly increased the experimental data size (which could easily contain 10$^{8}$ -- 10$^{10}$ data points), so that conventional…
We describe the PDFI_SS software library, which is designed to find the electric field at the Sun's photosphere from a sequence of vector magnetogram and Doppler velocity measurements, and estimates of horizontal velocities obtained from…
Several emerging microscopy imaging methods rely on complex interactions between the incident light and the sample. These include interferometry, spectroscopy, and nonlinear optics. Reconstructing a sample from the measured scattered field…
We present the validation of ADBSat, a novel implementation of the panel method including a fast pseudo-shading algorithm, that can quickly and accurately determine the forces and torques on satellites in free-molecular flow. Our main…
Extended depth of field microscopy encodes axial information into a single acquisition through engineered point spread functions, but conventional and deep optics approaches are subject to degradation in scattering tissue. We introduce…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
Diborane (B$_2$H$_6$) is a promising molecular precursor for atomic precision p-type doping of silicon that has recently been experimentally demonstrated [T. {\v{S}}kere{\v{n}}, \textit{et al.,} Nature Electronics (2020)]. We use density…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
This dissertation is concerned with understanding and analyzing some of the effects of diffraction in the near field. The contributions of homogeneous and of evanescent waves to two-dimensional near-field diffraction patterns of scalar…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Diffusing Wave Spectroscopy (DWS) is an extension of standard dynamic light scattering (DLS), applied to soft materials that are turbid or opaque. The propagation of light is modeled using light diffusion, characterized by a light diffusion…
In this paper, we study the low-energy $d-\alpha$ elastic scattering within the two-body cluster effective field theory (EFT) framework. The importance of the $d(\alpha,\alpha) d$ scattering in the $^6 \textrm{Li} $ production reaction…
As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
A theory of neutron scattering by magnetic materials is reviewed with emphasis on the use of electronic multipoles that have universal appeal, because they are amenable to calculation and appear in theories of many other experimental…
Broadband radio waves emitted from pulsars are distorted and delayed as they propagate toward the Earth due to interactions with the free electrons that compose the interstellar medium, with lower radio frequencies being more impacted than…
The EURETILE project required the selection and coding of a set of dedicated benchmarks. The project is about the software and hardware architecture of future many-tile distributed fault-tolerant systems. We focus on dynamic workloads…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…