Related papers: Nonempirical Density Functionals Investigated for …
Molecular adsorption at organic/metal interfaces depends on a range of mechanisms: covalent bonds, charge transfer, Pauli repulsion and van der Waals (vdW) interactions shape the potential energy surface (PES), making it key to…
The static response properties and the structural stability of silver clusters in the size range $1\le n \le 23$ have been studied using a linear combination of atomic Gaussian-type orbitals within the density functional theory in the…
We investigate a highly-nonlocal generalization of the Lindhard function, given by the jellium-with-gap model. We find a band-gap-dependent gradient expansion of the kinetic energy, which performs noticeably well for large atoms. Using the…
We report the transverse energy ($E_{\mathrm T}$) measured with ALICE at midrapidity in Pb-Pb collisions at ${\sqrt{s_{\mathrm {NN}}}}$ = 2.76 TeV as a function of centrality. The transverse energy was measured using identified single…
Differential two-particle normalized cumulants ($R_2$) and transverse momentum correlations ($P_2$) are measured as a function of the relative pseudorapidity and azimuthal angle difference $( \Delta \eta, \Delta \varphi )$ of charged…
We discuss, simplify, and improve the spin-dependent correction of L.A. Constantin et al., Phys. Rev. B 84, 233103, for atomization energies, and develop a density parameter of the form $v\propto |\nabla n|/n^{10/9}$, found from the…
We have used the stabilized spin-polarized jellium model to calculate the equilibrium sizes of metal clusters. Our self-consistent calculations in the local spin-density approximation show that for an $N$-electron cluster, the equilibrium…
Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not only the familiar stretched densities but also the less…
By using the quantum Ising chain as a test bed and treating the spin polarization along the external transverse field as the "generalized density", we examine the performance of different levels of density functional approximations parallel…
The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is parameterized as a function of its spin density $n$, leading…
We investigate the identified hadrons transverse momentum ($p_{\rm T}$) spectra in Pb-Pb (Pb-Pb, Xe-Xe, p-Pb) collisions at $\sqrt{s_{\rm NN}}=$ 2.76 (5.02, 5.44, 5.02) TeV in the framework of Tsallis-blast wave (TBW) model with a linear…
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…
We present the self-consistent implementation of current-dependent (hybrid) meta generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is…
A delicate tension complicates the relationship between the topological magnetoelectric effect (TME) in three-dimensional (3D) $\mathbb{Z}_2$ topological insulators (TIs) and time-reversal symmetry (TRS). TRS underlies a particular…
In this paper, we have considered the mechanical stability of a jellium system in the presence of spin degrees of freedom and have generalized the stabilized jellium model, introduced by J. P. Perdew, H. Q. Tran, and E. D. Smith [Phys. Rev.…
We study properties of Pb-Pb collisions at 2.76 TeV in mid-rapidity, $|y|<0.5$, based on data by the ALICE Collaboration. In particular, we examine the transverse momentum ($p_T$) spectra of positively charged (identified) hadrons, $\pi^+$,…
We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…
Several authors have suggested that the surfaces of vanishing potential generated by the electrostatic fields from a distribution of point charges resemble triply periodic minimal surfaces (TPMS) corresponding to the positions of the point…
The thermodynamic parameters like energy density, pressure, entropy density, temperature and particle density are determined from the transverse momentum distributions of charged particles in Pb-Pb collisions at the LHC. The results show a…
Self-interaction (SI) error, which results when exchange-correlation contributions to the total energy are approximated, limits the reliability of many density functional approximations. The Perdew-Zunger SI correction (PZSIC), when applied…