Broken-Symmetry Unrestricted Hybrid Density Functional Calculations on Nickel Dimer and Nickel Hydride

In the present work we investigate the adequacy of broken-symmetry unrestricted density functional theory (DFT) for constructing the potential energy curve of nickel dimer and nickel hydride, as a model for larger bare and hydrogenated nickel cluster calculations. We use three hybrid functionals: the popular B3LYP, Becke's newest optimized functional Becke98, and the simple FSLYP functional (50% Hartree-Fock and 50% Slater exchange and LYP gradient-corrected correlation functional) with two basis sets: all-electron (AE) Wachters+f basis set and Stuttgart RSC effective core potential (ECP) and basis set. We find that, overall, the best agreement with experiment, comparable to that of the high-level CASPT2, is obtained with B3LYP/AE, closely followed by Becke98/AE and Becke98/ECP. FSLYP/AE and B3LYP/ECP give slightly worse agreement with experiment, and FSLYP/ECP is the only method among the ones we studied that gives an unaceptably large error, underestimating the dissociation energy of nickel dimer by 28%, and being in the largest disagreement with the experiment and the other theoretical predictions.Comment: 17 pages, 7 tables, 7 figures; submitted to J. Chem. Phys.; Revtex4/LaTeX2e. v2 (8/5/04): New (and better) ECP results, without charge density fitting (which was found to give large errors). Subtracted the relativistic corrections from all experimental value

Update on the physics of light pseudoscalar mesons

We present an update of the MILC investigation of the properties of light pseudoscalar mesons using three flavors of improved staggered quarks. Results are presented for the $\pi$ and $K$ leptonic decay constants, the CKM matrix element $V_{us}$, the up, down and strange quark masses, and the coefficients of the $O(p^4)$ chiral lagrangian. We have new data for lattice spacing $a \approx 0.15$ fm with several values of the light quark mass down to one-tenth the strange quark mass, higher statistics for $a \approx 0.09$ fm with the light quark mass equal to one-tenth the strange quark mass, and initial results for our smallest lattice spacing, $a \approx 0.06$ fm with light quark mass two-fifths of the strange quark mass.Comment: 7 pages, 4 figures. To be published in Proceedings of Science (Lattice 2006) 163 (2006

Baryon masses with improved staggered quarks

The MILC collaboration's simulations with improved staggered quarks are being extended with runs at a lattice spacing of 0.06 fm with quark masses down to one tenth the strange quark mass. We give a brief introduction to these new simulations and the determination of the lattice spacing. Then we combine these new runs with older results to study the masses of the nucleon and the Omega minus in the continuum and chiral limits.Comment: 7 pages, proceedings from Lattice 2007 conferenc

The locality of the fourth root of staggered fermion determinant in the interacting case

The fourth root approximation in LQCD simulations with dynamical staggered fermions requires justification. We test its validity numerically in the interacting theory in a renormalization group framework.Comment: 6 pages, Talk presented at Lattice 2005 (Machines and Algorithms

The 2+1 flavor topological susceptibility from the asqtad action at 0.06 fm

We report new data for the topological susceptibility computed on 2+1 flavor dynamical configurations with lattice spacing 0.06 fm, generated with the asqtad action. The topological susceptibility is computed by HYP smearing and compared with rooted staggered chiral perturbation theory as the pion mass goes to zero. At 0.06 fm, the raw data is already quite close to the continuum extrapolated values obtained from coarser lattices. These results provide a further test of the asqtad action with rooted staggered flavors.Comment: 7 pages, 5 figures, talk presented at the XXV International Symposium on Lattice Field Theory, July 30 - August 4, 2007, Regensburg, German

Update on pi and K Physics

We present an update of the MILC studies of the physics of light pseudoscalars using improved staggered fermions. New runs at lighter quark mass, as well as increased statistics for older sets, are enabling us to improve the results for decay constants in full QCD. In addition, we have analyzed quenched runs at two different lattice spacings. This makes possible a test of the applicability of staggered chiral perturbation theory in a different context.Comment: presented at Lattice2005(Hadron Spectrum), Dublin, July 25-30, 2005, 6 pages, 4 figures, to appear in Proceedings of Scienc

The QCD equation of state with asqtad staggered fermions

We report on our result for the equation of state (EOS) with a Symanzik improved gauge action and the asqtad improved staggered fermion action at $N_t=4$ and 6. In our dynamical simulations with 2+1 flavors we use the inexact R algorithm and here we estimate the finite step-size systematic error on the EOS. Finally we discuss the non-zero chemical potential extension of the EOS and give some preliminary results.Comment: 7 pages, 6 figures, presented at Lattice2006(High Temperature and Density), to appear in Proceedings of Scienc