Related papers: Nonempirical Density Functionals Investigated for …
We assess the performance of nonempirical, truly nonlocal and semi-local functionals with regard to structural and thermal properties of $3d$, $4d$, and $5d$ non-magnetic transition metals. We focus on constraint-based functionals and…
Electronic structure descriptors are computationally efficient quantities used to construct qualitative correlations for a variety of properties. In particular, the oxygen p-band center has been used to guide material discovery and…
Material surface - analyte interactions play important roles in numerous processes including gas sensing. However, the effects of topological polar surface area (TPSA) of analytes on surface interactions during gas sensing have been so far…
We test Laplacian-level meta-generalized gradient approximation (meta-GGA) non-interacting kinetic energy functionals based on the fourth-order gradient expansion (GE4). We consider several well known Laplacian-level meta-GGAs from…
We present a study of the inclusive charged-particle transverse momentum ($p_{\rm T}$) spectra as a function of charged-particle multiplicity density at mid-pseudorapidity, ${\rm d}N_{\rm ch}/{\rm d}\eta$, in pp collisions at $\sqrt{s}$ =…
We report an analytical representation of the correlation energy ec(rs, zeta) for a uniform electron gas (UEG), where rs is the Seitz radius or density parameter and zeta is the relative spin polarization. The new functional, called W20, is…
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…
Event shape observables have been widely used for precision QCD studies at various lepton and hadron colliders. We present the most accurate calculation of the transverse-energy-energy correlation event shape variable in deep-inelastic…
By combining variational Monte Carlo (VMC) and complete-basis-set limit Hartree-Fock (HF) calculations, we have obtained near-exact correlation energies for low-density same-spin electrons on a three-dimensional sphere (3-sphere), i.e.~the…
We present a study of the equilibrium properties of $sp$-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange correlation functionals. We analyze the effects of the…
We show an application of the functional-renormalization-group aided density functional theory to the homogeneous electron gas with arbitrary spin polarization, which gives the energy density functional in the local spin density…
Exact-exchange self-consistent calculations of the Kohn-Sham potential, surface energy, and work function of jellium slabs are reported in the framework of the Optimized Effective Potential (OEP) scheme of Density Functional Theory. In the…
The cross section of the exclusive $\pi^0$ and $\eta$ electroproduction reaction $ep\to e^\prime p^\prime \pi^0/\eta$ was measured at Jefferson Lab with a 5.75-GeV electron beam and the CLAS detector. Differential cross sections…
The Squared-Gradient approximation to the Modified-Core Van der Waals density functional theory model is developed. A simple, explicit expression for the SGA coefficient involving only the bulk equation of state and the interaction…
The Perdew-Zunger self-interaction correction(PZ-SIC) improves the performance of density functional approximations(DFAs) for the properties that involve significant self-interaction error(SIE), as in stretched bond situations, but…
We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed…
We have derived and implemented a stress tensor formulation for the van derWaals density functional (vdW-DF) with spin-polarization-dependent gradient correction (GC) recently proposed by the authors [J. Phys. Soc. Jpn. 82, 093701 (2013)]…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
A globally correct potential energy surface (PES) for the \hp\ molecular ion is presented. The Born-Oppenheimer (BO) \ai\ grid points of Pavanello et. al. [\textit{J. Chem. Phys.} {\bf 136}, 184303 (2012)] are refitted as BOPES75K, which…
The pseudorapidity density of charged particles with minimum transverse momentum ($p_{\rm T}$) thresholds of 0.15, 0.5, 1, and 2 GeV$/c$ is measured in pp collisions at the centre of mass energies of $\sqrt{s} =$ 5.02 and 13 TeV with the…