Canonical and Grand Canonical Ensemble Expectation Values from Quantum Monte Carlo Simulations

We show how canonical ensemble expectation values can be extracted from quantum Monte Carlo simulations in the grand canonical ensemble. In order to obtain results for all particle sectors, a modest number of grand canonical simulations must be performed, each at a different chemical potential. From the canonical ensemble results, grand canonical expectation values can be extracted as a continuous function of the chemical potential. Results are presented from the application of this method to the two-dimensional Hubbard model.Comment: 5 pages, 5 figure

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

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

The Equation of State for QCD with 2+1 Flavors of Quarks

We report results for the interaction measure, pressure and energy density for nonzero temperature QCD with 2+1 flavors of improved staggered quarks. In our simulations we use a Symanzik improved gauge action and the Asqtad $O(a^2)$ improved staggered quark action for lattices with temporal extent $N_t=4$ and 6. The heavy quark mass $m_s$ is fixed at approximately the physical strange quark mass and the two degenerate light quarks have masses $m_{ud} =0.1m_s$ or $0.2m_s$. The calculation of the thermodynamic observables employs the integral method where energy density and pressure are obtained by integration over the interaction measure.Comment: 6 pages, 1 figure, 3 tables, contribution to the XXIIIrd International Symposium on Lattice Field Theory, 25-30 July 2005, Trinity College, Dublin, Irelan

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

QCD equation of state with 2+1 flavors of improved staggered quarks

We report results for the interaction measure, pressure and energy density for nonzero temperature QCD with 2+1 flavors of improved staggered quarks. In our simulations we use a Symanzik improved gauge action and the Asqtad $O(a^2)$ improved staggered quark action for lattices with temporal extent $N_t=4$ and 6. The heavy quark mass $m_s$ is fixed at approximately the physical strange quark mass and the two degenerate light quarks have masses $m_{ud}\approx0.1 m_s$ or $0.2 m_s$. The calculation of the thermodynamic observables employs the integral method where energy density and pressure are obtained by integration over the interaction measure.Comment: 25 pages, 11 figures, 5 tables; One more figure added. Eq. 11 changed. Some text change