Related papers: Nonempirical Density Functionals Investigated for …

Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is…

The Next Generation Deep Extragalactic Exploratory Public (NGDEEP) survey program was designed specifically to include Near Infrared Slitless Spectroscopic observations (NGDEEP-NISS) to detect multiple emission lines in as many galaxies as…

The stabilized jellium model (SJM) provides us a method to calculate the volume changes of different simple metals as a function of the spin polarization, $\zeta$, of the delocalized valence electrons. Our calculations show that for bulk…

We report an efficient technique to treat density functionals of the meta-generalized gradient approximation (mGGA) class in conjunction with density fitting of Coulomb terms (DF-J) and exchange-correlation terms (DF-X). While the kinetic…

The ALICE Collaboration reports its first LHC Run 3 measurements of charged-particle pseudorapidity density at midrapidity in Pb-Pb collisions at a centre-of-mass energy per nucleon pair of $\sqrt{s_{\mathrm{NN}}}=5.36$ TeV. Particle…

We analyze the transverse momentum ($p_T$) spectra of identified particles ($\pi^{\pm}$, $K^{\pm}$, $p$, and $\bar p$) produced in gold-gold (Au-Au) and lead-lead (Pb-Pb) collisions over a $\sqrt{s_{NN}}$ (center-of-mass energy per nucleon…

Measurements of the per-event charged-particle yield as a function of the charged-particle transverse momentum and rapidity are performed using $p+$Pb collision data collected by the ATLAS experiment at the LHC at a centre-of-mass energy of…

Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal functional of the density, through a local hybrid functional.…

The role that non-local short-range correlation plays at metal surfaces is investigated by analyzing the correlation surface energy into contributions from dynamical density fluctuations of various two-dimensional wave vectors. Although…

The screening of a 2p core-hole in Na clusters is investigated using density functional theory applied to an extended jellium model with an all-electron atom in the center. The study is related to recent experiments at the free electron…

We construct a meta-generalized-gradient approximation which properly balances the nonlocality contributions to the exchange and correlation at the semilocal level. This non-empirical functional shows good accuracy for a broad palette of…

``$\Delta$-machine learning" refers to a machine learning approach to bring a property such as a potential energy surface (PES) based on low-level (LL) density functional theory (DFT) energies and gradients to close to a coupled cluster…

We present measurements of two-particle differential number correlation functions $R_{2}$ and transverse momentum correlation functions $P_{2}$, obtained from p-Pb collisions at 5.02 TeV and Pb-Pb collisions at 2.76 TeV. The results are…

We present the charged-particle pseudorapidity density in Pb-Pb collisions at $\sqrt{s_{\mathrm{NN}}}=5.02\,\mathrm{Te\kern-.25exV}$ in centrality classes measured by ALICE. The measurement covers a wide pseudorapidity range from $-3.5$ to…

We analyze the transverse momentum ($p_{T}$) spectra of lepton pairs ($\ell\bar \ell$) generated in the Drell-Yan process, as detected in proton-nucleus (pion-nucleus) and proton-(anti)proton collisions by ten collaborations over a…

This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton…

Meta-generalized gradient approximations (meta-GGAs) on the third rung of the functional hierarchy are gaining increasing relevance for the electronic structure. Meta-GGAs are constructed from numerous ingredients including the orbital…

Understanding the spin structure of the proton is of large interest to the nuclear physics community and it is one of the main goals of the spin physics program at the Relativistic Heavy Ion Collider (RHIC). Measurements from data taken by…

Following Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert the electronic ground state densities for various semiconducting and insulating solids calculated using several density functional approximations within the…

A detailed characterization of the interaction between the most abundant molecules in air is important for the understanding of a variety of phenomena in atmospherical science. A completely {\em ab initio} global potential energy surface…