Related papers: GPAW: An open Python package for electronic-struct…
This work focuses on the study of partial differential equation (PDE) based basis function for Discontinuous Galerkin methods to solve numerically wave-related boundary value problems with variable coefficients. To tackle problems with…
Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional…
In the pursuit of directly imaging exoplanets, the high-contrast imaging community has developed a multitude of tools to simulate the performance of coronagraphs on segmented-aperture telescopes. As the scale of the telescope increases and…
The GW self-energy may become computationally challenging to evaluate because of frequency and momentum convolutions. These difficulties were recently addressed by the development of the multipole approximation (MPA) and the W-av methods:…
This paper presents a new method, Diffusing Winding Gradients (DWG), for reconstructing watertight 3D surfaces from unoriented point clouds. Our method exploits the alignment between the gradients of the generalized winding number (GWN)…
The copious scientific literature produced after the detection of GW170817 electromagnetic counterpart demonstrated the importance of a prompt and accurate localization of the gravitational wave within the co-moving volume. In this letter,…
This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved…
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, reliable predictions are unlikely at any…
This study benchmarks the GFN family of semiempirical methods (GFN1-xTB, GFN2-xTB, GFN0-xTB, and GFN-FF) against density functional theory (DFT) for the evaluation of optimized molecular geometries and electronic properties of small organic…
${\tt simwave}$ is an open-source Python package to perform wave simulations in 2D or 3D domains. It solves the constant and variable density acoustic wave equation with the finite difference method and has support for domain truncation…
Physics-Informed Neural Networks (PINNs) have advanced the data-driven solution of differential equations (DEs) in dynamic physical systems, yet challenges remain in explainability, scalability, and architectural complexity. This paper…
Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density…
We present a fully charge self-consistent implementation of dynamical mean field theory (DMFT) combined with density functional theory (DFT) for electronic structure calculations of materials with strong electronic correlations. The…
The 2-D discrete wavelet transform (DWT) can be found in the heart of many image-processing algorithms. Until recently, several studies have compared the performance of such transform on various shared-memory parallel architectures,…
In this article, a numerical analysis of the projector augmented-wave (PAW) method is presented, restricted to the case of dimension one with Dirac potentials modeling the nuclei in a periodic setting. The PAW method is widely used in…
With the aim of describing bound and continuum states for diatomic molecules, we develop and implement a spectral method that makes use of Generalized Sturmian Functions (GSF) in prolate spheroidal coordinates. In order to master all…
We present algorithmic and implementation details for the fully self-consistent finite-temperature $GW$ method in Gaussian Bloch orbitals for solids. Our implementation is based on the finite-temperature Green's function formalism in which…
Different computational techniques for cosmological phase transition parameters can impact the Gravitational Wave (GW) spectra predicted in a given particle physics model. To scrutinize the importance of this effect, we perform large-scale…
Quantum computing has the potential to improve our ability to solve certain optimization problems that are computationally difficult for classical computers, by offering new algorithmic approaches that may provide speedups under specific…
Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source…