Related papers: Relativistic Orbital Optimized Density Functional …

We study a low-energy effective field theory (EFT) describing the NN system in which all exchanged particles are integrated out. We show that fitting the residue of the 3S1 amplitude at the deuteron pole, rather than the 3S1 effective…

We present an efficient implementation of the second-order two-component relativistic core-valence-separated algebraic diagrammatic construction method (CVS-ADC(2)) for core-excitation calculations. The approach employs state-averaged…

In this paper, we systematically investigate the general spin-one dark matter-nucleus interactions within the framework of effective field theories (EFT). We consider both the nonrelativistic (NR) and the relativistic EFT descriptions of…

Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…

Advanced X-ray spectroscopic techniques are widely recognized as state-of-the-art tools for probing the electronic structure, bonding, and chemical environments of the heaviest elements in the periodic table. In this study, we employ X-ray…

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…

We compute the density and velocity power spectra at next-to-next-to-leading order taking into account the effect of time- and scale-dependent growth of massive neutrino perturbations as well as the departure from Einstein--de-Sitter (EdS)…

Due to its favorable computational efficiency time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite…

We study the magnetic resonant x-ray scattering (RXS) spectra around the $K$ edge of Cu in KCuF$_3$ on the basis of an {\em ab initio} calculation. We use the full-potential linearlized augmented plane wave method in the LDA$+U$ scheme, and…

Precision atomic spectroscopy provides a solid model independent bound on the existence of new dark forces among the atomic constituents. We focus on the keV-GeV region investigating the sensitivity to such dark sectors of the recent…

Recent progress in the applications of covariant density functional theory (CDFT) to the description of the spectroscopy of the heaviest nuclei is reviewed. The analysis of quasiparticle spectra in actinides and the heaviest A ~ 250 nuclei…

Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…

There has been a high demand in rectifying the band gap under-estimation problem in density functional theory (DFT), while keeping the computational load at the same level as local density approximation. DFT-1/2 and shell DFT-1/2 are useful…

We recently introduced an efficient methodology to perform density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) calculations and an extension to it we called "corrected" HF DFT (C(HF)-DFT). In this work, we take a further…

A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab initio study involves basis sets of $spdfgh$ and $spdfghi$ quality, extrapolations to the…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

We have investigated the electronic structure of Ba3InIr2O9 within the density-functional theory (DFT) using the generalized gradient approximation while considering strong Coulomb correlations (GGA+$U$) in the framework of the fully…

The incorporation of o-MAX phases, characterized by out-of-plane atomic arrangements, provides valuable extensions to the MAX phase family, driven by their superior thermomechanical properties, which are suitable for high-temperature…

We present a Density Functional Theory (DFT) study of the structural and electronic properties of bare rutile VO$_{2}$(110) surfaces and its oxygen-rich terminations. We discuss the performance of various DFT functionals, including PBE,…

Low-cost, non-empirical corrections to semi-local density functional theory are essential for accurately modeling transition metal chemistry. Here, we demonstrate the judiciously-modified density functional theory (jmDFT) approach with…