High order Chin actions in path integral Monte Carlo

High order actions proposed by Chin have been used for the first time in path integral Monte Carlo simulations. Contrarily to the Takahashi-Imada action, which is accurate to fourth order only for the trace, the Chin action is fully fourth order, with the additional advantage that the leading fourth and sixth order error coefficients are finely tunable. By optimizing two free parameters entering in the new action we show that the time step error dependence achieved is best fitted with a sixth order law. The computational effort per bead is increased but the total number of beads is greatly reduced, and the efficiency improvement with respect to the primitive approximation is approximately a factor of ten. The Chin action is tested in a one-dimensional harmonic oscillator, a H$_2$ drop, and bulk liquid $^4$He. In all cases a sixth-order law is obtained with values of the number of beads that compare well with the pair action approximation in the stringent test of superfluid $^4$He.Comment: 19 pages, 8 figure

Hamiltonian decomposition of K∗n, patterns with distinct differences, and Tuscan squares

AbstractThis paper presents a few constructions for the decomposition of the complete directed graph on n vertices into n Hamiltonian paths. Some of the constructions will apply for even n and others to odd n. The constructions will be obtained from some patterns with distinct differences. The constructions will be exhibited by squares (called Tuscan squares) which sometimes are Latin squares (called Roman squares), and sometimes are not Latin. These squares have some special properties which are discussed in this paper

Higher order and infinite Trotter-number extrapolations in path integral Monte Carlo

Improvements beyond the primitive approximation in the path integral Monte Carlo method are explored both in a model problem and in real systems. Two different strategies are studied: the Richardson extrapolation on top of the path integral Monte Carlo data and the Takahashi-Imada action. The Richardson extrapolation, mainly combined with the primitive action, always reduces the number-of-beads dependence, helps in determining the approach to the dominant power law behavior, and all without additional computational cost. The Takahashi-Imada action has been tested in two hard-core interacting quantum liquids at low temperature. The results obtained show that the fourth-order behavior near the asymptote is conserved, and that the use of this improved action reduces the computing time with respect to the primitive approximation.Comment: 19 pages, RevTex, to appear in J. Chem. Phy

One-dimensional Ising ferromagnet frustrated by long-range interactions at finite temperatures

We consider a one-dimensional lattice of Ising-type variables where the ferromagnetic exchange interaction J between neighboring sites is frustrated by a long-ranged anti-ferromagnetic interaction of strength g between the sites i and j, decaying as |i-j|^-alpha, with alpha>1. For alpha smaller than a certain threshold alpha_0, which is larger than 2 and depends on the ratio J/g, the ground state consists of an ordered sequence of segments with equal length and alternating magnetization. The width of the segments depends on both alpha and the ratio J/g. Our Monte Carlo study shows that the on-site magnetization vanishes at finite temperatures and finds no indication of any phase transition. Yet, the modulation present in the ground state is recovered at finite temperatures in the two-point correlation function, which oscillates in space with a characteristic spatial period: The latter depends on alpha and J/g and decreases smoothly from the ground-state value as the temperature is increased. Such an oscillation of the correlation function is exponentially damped over a characteristic spatial scale, the correlation length, which asymptotically diverges roughly as the inverse of the temperature as T=0 is approached. This suggests that the long-range interaction causes the Ising chain to fall into a universality class consistent with an underlying continuous symmetry. The e^(Delta/T)-temperature dependence of the correlation length and the uniform ferromagnetic ground state, characteristic of the g=0 discrete Ising symmetry, are recovered for alpha > alpha_0.Comment: 12 pages, 7 figure

Bond-disordered spin systems: Theory and application to doped high-Tc compounds

We examine the stability of magnetic order in a classical Heisenberg model with quenched random exchange couplings. This system represents the spin degrees of freedom in high-$T_\textrm{c}$ compounds with immobile dopants. Starting from a replica representation of the nonlinear $\sigma$-model, we perform a renormalization-group analysis. The importance of cumulants of the disorder distribution to arbitrarily high orders necessitates a functional renormalization scheme. From the renormalization flow equations we determine the magnetic correlation length numerically as a function of the impurity concentration and of temperature. From our analysis follows that two-dimensional layers can be magnetically ordered for arbitrarily strong but sufficiently diluted defects. We further consider the dimensional crossover in a stack of weakly coupled layers. The resulting phase diagram is compared with experimental data for La$_{2-x}$Sr$_x$CuO$_4$.Comment: 12 pages, 5 figure

ARPES and NMTO Wannier Orbital Theory of LiMo6_{6}O17_{17} - Implications for Unusually Robust Quasi-One Dimensional Behavior

We present the results of a combined study by band theory and angle resolved photoemission spectroscopy (ARPES) of the purple bronze, Li$_{1-x}$Mo$_{6}$O$_{17}$. Structural and electronic origins of its unusually robust quasi-one dimensional (quasi-1D) behavior are investigated in detail. The band structure, in a large energy window around the Fermi energy, is basically 2D and formed by three Mo $t_{2g}$-like extended Wannier orbitals, each one giving rise to a 1D band running at a 120$^\circ$ angle to the two others. A structural "dimerization" from $\mathbf{c}/2$ to $\mathbf{c}$ gaps the $xz$ and $yz$ bands while leaving the $xy$ bands metallic in the gap, but resonantly coupled to the gap edges and, hence, to the other directions. The resulting complex shape of the quasi-1D Fermi surface (FS), verified by our ARPES, thus depends strongly on the Fermi energy position in the gap, implying a great sensitivity to Li stoichiometry of properties dependent on the FS, such as FS nesting or superconductivity. The strong resonances prevent either a two-band tight-binding model or a related real-space ladder picture from giving a valid description of the low-energy electronic structure. We use our extended knowledge of the electronic structure to newly advocate for framing LiMo$_{6}$O$_{17}$ as a weak-coupling material and in that framework can rationalize both the robustness of its quasi-1D behavior and the rather large value of its Luttinger liquid (LL) exponent $\alpha$. Down to a temperature of 6$\,$K we find no evidence for a theoretically expected downward renormalization of perpendicular single particle hopping due to LL fluctuations in the quasi-1D chains.Comment: 53 pages, 17 Figures, 6 year