Related papers: Nonempirical Density Functionals Investigated for …
Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved…
Accurate prediction of spin-state energy difference is crucial for understanding the spin crossover (SCO) phenomena and is very challenging for the density functional approximations, especially for the local and semi-local approximations,…
Results from a one-dimensional femtoscopic analysis of ${\rm K}^{0}_{\rm S}-{\rm K}^{0}_{\rm S}$ correlations in Pb$-$Pb collisions at the center-of-mass energy $\sqrt{s_{\mathrm{NN}}}~=~5.02$ TeV using data collected by the ALICE…
Even though compressible plasma turbulence is encountered in many astrophysical phenomena, its effect is often not well understood. Furthermore, direct numerical simulations are typically not able to reach the extreme parameters of these…
The almost hermetic coverage of the CMS detector is used to measure the distribution of transverse energy, $E_\mathrm{T}$, over 13.2 units of pseudorapidity, $\eta$, for pPb collisions at a center-of-mass energy per nucleon pair of…
Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximation and the Perdew-Burke-Ernzerhof (PBE)…
We collected the transverse momentum (mass) spectra of charged hadrons ($\pi^{-}$, $\pi^{+}$, $K^{-}$, $K^{+}$, $\overline{p}$, and $p$) produced in collisions over a center-of-mass energy range from 2.70 to 200 GeV (per nucleon pair). The…
We studied the effect of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modelled with three increasingly sophisticated, non-empirical density functional approximations (DFAs), viz. the local spin…
A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…
We have studied transverse momentum ($p_{\rm{T}}$) spectra of charged hadrons in various pseudo-rapidity ranges for p-Pb collisions at $\sqrt{s_{\rm{NN}}}$ = 5.02 TeV. The medium effects such as collective flow and energy loss resulting…
A recent study of Mejia-Rodriguez and Trickey [Phys. Rev. A 96, 052512 (2017)] showed that the deorbitalization procedure (replacing the exact Kohn-Sham kinetic-energy density by an approximate orbital-free expression) applied to…
We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded systems. Meta-GGA functionals depend on the…
In the framework of a multi-source thermal model at the partonic-level, we have analyzed transverse momentum spectra of hadrons measured by the ALICE Collaboration in proton-proton ($pp$ or $p$-$p$) collisions at the center-of-mass energy…
While ferromagnet and topological material bilayers are widely studied to obtain efficient spin charge conversion via topological surface states (TSS), the influence of the magnetic proximity effect (MPE) on the TSS evolution and conversion…
We test the Coulomb exchange and correlation energy density functionals of electron systems for atomic nuclei in the local density approximation (LDA) and the generalized gradient approximation (GGA). For the exchange Coulomb energies, it…
In this paper, the performance of more than 40 popular or recently developed density functionals is assessed for the calculation of 463 vertical excitation energies against the large and accurate QuestDB benchmark set. For this purpose, the…
We compare different nonlinear approximations to gravitational clustering in the weakly nonlinear regime, using as a comparative statistic the evolution of non-Gaussianity which can be characterised by a set of numbers $S_p$ describing…
We explore the performance of a statistical learning technique based on Gaussian Process (GP) regression as an efficient non-parametric method for constructing multi-dimensional potential energy surfaces (PES) for polyatomic molecules.…
The transverse energy ET in PbPb collisions at 2.76 TeV nucleon-nucleon center-of-mass energy sqrt(s[NN]) has been measured over a broad range of pseudorapidity eta and collision centrality using the CMS detector at the LHC. The transverse…