Related papers: The Divergence-Free Radiant Transform

The wave function of a composite system is defined in relativity on a space-time surface. In the explicitly covariant light-front dynamics, reviewed in the present article, the wave functions are defined on the plane $\omega \cd x=0$, where…

We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…

In recent years it has turned out that shearlets have the potential to retrieve directional information so that they became interesting for many applications. Moreover the continuous shearlet transform has the outstanding property to stem…

Understanding atomic structures is crucial, yet amorphous materials remain challenging due to their irregular and non-periodic nature. The Wavelet Transform Radial Distribution Function (WT-RDF) offers a physics-based framework for…

Within the nuclear density functional theory (DFT) we study the effect of reflection-asymmetric shapes on ground-state binding energies and binding energy differences. To this end, we developed the new DFT solver AxialHFB that uses an…

We establish range characterizations, or data consistency conditions, for an integral transform that maps a function to its weighted integrals over conical surfaces in $\mathbb{R}^n$. We consider two different geometries for the cone…

Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…

Diffusion transformers have demonstrated remarkable generation quality, albeit requiring longer training iterations and numerous inference steps. In each denoising step, diffusion transformers encode the noisy inputs to extract the…

Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…

The explicit construction of direct and inverse Fourier's vector transform with discontinuous coefficients is presented. The technique of applying Fourier's vector transform with discontinuous coefficients for solving problems of…

In this paper we address the derivation of causal relativistic hydrodynamics, formulated within the framework of Divergence Type Theories (DTTs), from kinetic theory for spinless particles obeying Fermi-Dirac statistics. The approach leads…

The approximate discrete Radon transform (ADRT) is a hierarchical multiscale approximation of the Radon transform. In this paper, we factor the ADRT into a product of linear transforms that resemble convolutions and derive an explicit…

Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…

We extend the diffusion-map formalism to data sets that are induced by asymmetric kernels. Analytical convergence results of the resulting expansion are proved, and an algorithm is proposed to perform the dimensional reduction. In this work…

Conical intersections are central to the description of photophysics and photochemistry. Nevertheless, in non-adiabatic molecular dynamics simulations, they are fundamentally challenging for single-reference electronic structure methods.…

This paper is devoted to the variational derivation of reduced models for elastic membranes with fracture under constraints on the determinant of the deformation gradient. We consider two physically relevant settings: the…

Single image super-resolution traditionally assumes spatially-invariant degradation models, yet real-world imaging systems exhibit complex distance-dependent effects including atmospheric scattering, depth-of-field variations, and…

We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…

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…

The Discrete Fourier Transform (DFT) is widely utilized for signal analysis but is plagued by spectral leakage, leading to inaccuracies in signal approximation. Window functions play a crucial role in mitigating spectral leakage by…