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The article proposes formulating and codifying a set of applied numerical methods, coined as Deep Learning Discrete Calculus (DLDC), that uses the knowledge from discrete numerical methods to interpret the deep learning algorithms through…
A robust and general solver for the radial Schr\"odinger, Dirac, and Kohn--Sham equations is presented. The formulation admits general potentials and meshes: uniform, exponential, or other defined by nodal distribution and derivative…
Meromorphic continuation of the scattering operator leads to scattering poles (resonances) in the complex plane. Despite their significance, numerical investigation of scattering poles remains limited. In this paper, we propose and analyze…
Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme…
The diffraction spectrum of coherent waves scattered from fractal supports is calculated exactly. The fractals considered are of the class generated iteratively by successive dilations and translations, and include generalizations of the…
ADF95 is a tool to automatically calculate numerical first derivatives for any mathematical expression as a function of user defined independent variables. Accuracy of derivatives is achieved within machine precision. ADF95 may be applied…
In various scientific and engineering domains, where data acquisition is costly--such as in medical imaging, environmental monitoring, or remote sensing--strategic sampling from unobserved regions, guided by prior observations, is essential…
A WWW interface for the simulation of spectral energy distributions of optically thin dust configurations with an embedded radiative source is presented. The density distribution, radiative source, and dust parameters can be selected either…
Multipole expansion methods have been primarily used for analyzing the electromagnetic scattering from non-magnetic isotropic dielectric scatterers, and studies about the scattering from magnetic objects seem to be lacking. In this work, we…
Computational tools for normal mode analysis, which are widely used in physics and materials science problems, are designed here in a single package called NMscatt (Normal Modes & scattering) that allows arbitrarily large systems to be…
The diffraction patterns of crystalline materials with local order contain sharp Bragg reflections as well as highly structured diffuse scattering. The instrumental requirements, experimental parameters and data processing techniques for…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
The electromagnetic scattering from elongated, arbitrarily shaped, open-ended cavities have been studied extensively over the years. In this paper we introduce the fast encapsulating domain decomposition (EDD) scheme for the analysis of…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…
We introduce CADE 2.5 (Comfy Adaptive Detail Enhancer), a sampler-level guidance stack for SD/SDXL latent diffusion models. The central module, ZeResFDG, unifies (i) frequency-decoupled guidance that reweights low- and high-frequency…
We describe extensions to the siesta density functional theory (dft) code [30], for the simulation of isolated molecules and their absorption spectra. The extensions allow for: - Use of a multi-grid solver for the Poisson equation on a…
X-ray Thomson scattering (XRTS) is a common diagnostic used in the warm dense matter (WDM) regime to estimate plasma parameters like density, temperature and charge state. Experimental analysis typically relies on a forward model to obtain…
Recently, coherent digital subcarrier multiplexing (DSCM) technology has become an attractive solution for next-generation ultra-high-speed datacenter interconnects (DCIs). To meet the requirements of low-cost and low-power consumption in…
We investigate the deeply virtual Compton scattering (DVCS) in the color dipole approach, implementing the dipole cross section through the saturation model, which interpolates successfully between soft and hard regimes. The imaginary and…
We establish a rigorous density functional theory (DFT) framework for core-level X-ray absorption spectroscopy (XAS) by formulating a constrained search for core-excited states based on the Gunnarsson-Lundqvist theorem. Within this…